3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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

C52H70N16O12S2 — CID 134470373

About 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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 134470373) has the molecular formula C52H70N16O12S2 and a molecular weight of 1175.37 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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: 134470373
• Molecular Formula: C52H70N16O12S2
• Molecular Weight: 1175.37 g/mol
• Exact Mass: 1174.48
• IUPAC Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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: CCCC[C@@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC1=O)N1C(=O)CNC1O
• InChI: InChI=1S/C52H70N16O12S2/c1-2-3-15-40(68-41(69)24-59-52(68)80)50(79)67-39-26-82-81-25-38(43(53)72)66-47(76)36(20-29-22-58-32-13-8-7-12-31(29)32)64-44(73)33(14-9-18-57-51(54)55)61-46(75)35(19-28-10-5-4-6-11-28)63-48(77)37(21-30-23-56-27-60-30)65-45(74)34(62-49(39)78)16-17-42(70)71/h4-8,10-13,22-23,27,33-40,52,58-59,80H,2-3,9,14-21,24-26H2,1H3,(H2,53,72)(H,56,60)(H,61,75)(H,62,78)(H,63,77)(H,64,73)(H,65,74)(H,66,76)(H,67,79)(H,70,71)(H4,54,55,57)/t33-,34-,35+,36-,37-,38-,39-,40-,52?/m0/s1
• InChIKey: ISBIUDWLGUVDER-KDXTZVQMSA-N
• XLogP: -2.62
• TPSA: 445.53 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.37
LogP ≤ 5	-2.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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 134470373) is 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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 CCCC[C@@H](C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC1=O)N1C(=O)CNC1O.

What is the InChIKey of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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 ISBIUDWLGUVDER-KDXTZVQMSA-N. The full InChI is InChI=1S/C52H70N16O12S2/c1-2-3-15-40(68-41(69)24-59-52(68)80)50(79)67-39-26-82-81-25-38(43(53)72)66-47(76)36(20-29-22-58-32-13-8-7-12-31(29)32)64-44(73)33(14-9-18-57-51(54)55)61-46(75)35(19-28-10-5-4-6-11-28)63-48(77)37(21-30-23-56-27-60-30)65-45(74)34(62-49(39)78)16-17-42(70)71/h4-8,10-13,22-23,27,33-40,52,58-59,80H,2-3,9,14-21,24-26H2,1H3,(H2,53,72)(H,56,60)(H,61,75)(H,62,78)(H,63,77)(H,64,73)(H,65,74)(H,66,76)(H,67,79)(H,70,71)(H4,54,55,57)/t33-,34-,35+,36-,37-,38-,39-,40-,52?/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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 1175.37 g/mol, XLogP of -2.62, 20 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-(2-hydroxy-5-oxoimidazolidin-1-yl)hexanoyl]amino]-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 134470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).