3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

C52H69N19O12S2 — CID 91529323

About 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid

3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (PubChem CID 91529323) has the molecular formula C52H69N19O12S2 and a molecular weight of 1216.38 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
• PubChem CID: 91529323
• Molecular Formula: C52H69N19O12S2
• Molecular Weight: 1216.38 g/mol
• Exact Mass: 1215.48
• IUPAC Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
• SMILES: NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCCN=C(N)N)n2c(O)c[nH]c2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C52H69N19O12S2/c53-42(75)37-24-84-85-25-38(70-49(82)39(13-7-17-60-51(56)57)71-40(72)23-62-52(71)83)48(81)65-33(14-15-41(73)74)44(77)68-36(20-29-22-58-26-63-29)47(80)66-34(18-27-8-2-1-3-9-27)45(78)64-32(12-6-16-59-50(54)55)43(76)67-35(46(79)69-37)19-28-21-61-31-11-5-4-10-30(28)31/h1-5,8-11,21-23,26,32-39,61,72H,6-7,12-20,24-25H2,(H2,53,75)(H,58,63)(H,62,83)(H,64,78)(H,65,81)(H,66,80)(H,67,76)(H,68,77)(H,69,79)(H,70,82)(H,73,74)(H4,54,55,59)(H4,56,57,60)/t32-,33-,34+,35-,36-,37-,38-,39+/m0/s1
• InChIKey: RYURVGFUJBRQTH-SVHZPSOISA-N
• XLogP: -3.40
• TPSA: 515.38 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.38
LogP ≤ 5	-3.40
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (CID 91529323) is 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid is NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCCN=C(N)N)n2c(O)c[nH]c2=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

The InChIKey is RYURVGFUJBRQTH-SVHZPSOISA-N. The full InChI is InChI=1S/C52H69N19O12S2/c53-42(75)37-24-84-85-25-38(70-49(82)39(13-7-17-60-51(56)57)71-40(72)23-62-52(71)83)48(81)65-33(14-15-41(73)74)44(77)68-36(20-29-22-58-26-63-29)47(80)66-34(18-27-8-2-1-3-9-27)45(78)64-32(12-6-16-59-50(54)55)43(76)67-35(46(79)69-37)19-28-21-61-31-11-5-4-10-30(28)31/h1-5,8-11,21-23,26,32-39,61,72H,6-7,12-20,24-25H2,(H2,53,75)(H,58,63)(H,62,83)(H,64,78)(H,65,81)(H,66,80)(H,67,76)(H,68,77)(H,69,79)(H,70,82)(H,73,74)(H4,54,55,59)(H4,56,57,60)/t32-,33-,34+,35-,36-,37-,38-,39+/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid?

3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid has a molecular weight of 1216.38 g/mol, XLogP of -3.40, 21 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-22-[[(2R)-5-(diaminomethylideneamino)-2-(4-hydroxy-2-oxo-1H-imidazol-3-yl)pentanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid is sourced from PubChem (CID 91529323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).