A1IRS
(2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
| Created: | 2024-10-09 |
| Last modified: | 2025-04-16 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 67 |
| Chiral Atom Count | 3 |
| Bond Count | 69 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | (2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid |
| Systematic Name (OpenEye OEToolkits) | (2~{S})-2-[[(2~{S})-6-azanyl-2-[[(2~{S})-3-phenyl-2-sulfanyl-propanoyl]amino]hexanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid |
| Formula | C26 H32 N4 O4 S |
| Molecular Weight | 496.622 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)[CH](S)Cc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(C(=O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)S |
| Canonical SMILES | CACTVS | 3.385 | NCCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(O)=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)S |
| InChI | InChI | 1.06 | InChI=1S/C26H32N4O4S/c27-13-7-6-12-21(29-25(32)23(35)14-17-8-2-1-3-9-17)24(31)30-22(26(33)34)15-18-16-28-20-11-5-4-10-19(18)20/h1-5,8-11,16,21-23,28,35H,6-7,12-15,27H2,(H,29,32)(H,30,31)(H,33,34)/t21-,22-,23-/m0/s1 |
| InChIKey | InChI | 1.06 | HDYXNOIOUJSIFC-VABKMULXSA-N |
