3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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

C51H70N16O11S2 — CID 70685156

About 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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 70685156) has the molecular formula C51H70N16O11S2 and a molecular weight of 1147.36 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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: 70685156
• Molecular Formula: C51H70N16O11S2
• Molecular Weight: 1147.36 g/mol
• Exact Mass: 1146.49
• IUPAC Name: 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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: CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)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
• InChI: InChI=1S/C51H70N16O11S2/c1-28(68)60-40-25-79-80-26-41(50(78)61-34(43(53)71)14-7-8-18-52)67-47(75)38(21-30-23-58-33-13-6-5-12-32(30)33)65-44(72)35(15-9-19-57-51(54)55)62-46(74)37(20-29-10-3-2-4-11-29)64-48(76)39(22-31-24-56-27-59-31)66-45(73)36(63-49(40)77)16-17-42(69)70/h2-6,10-13,23-24,27,34-41,58H,7-9,14-22,25-26,52H2,1H3,(H2,53,71)(H,56,59)(H,60,68)(H,61,78)(H,62,74)(H,63,77)(H,64,76)(H,65,72)(H,66,73)(H,67,75)(H,69,70)(H4,54,55,57)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: CRCUBANWRKRAPH-PVEGFDORSA-N
• XLogP: -2.26
• TPSA: 448.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.36
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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 70685156) is 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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 CC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCCN)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.

What is the InChIKey of 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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 CRCUBANWRKRAPH-PVEGFDORSA-N. The full InChI is InChI=1S/C51H70N16O11S2/c1-28(68)60-40-25-79-80-26-41(50(78)61-34(43(53)71)14-7-8-18-52)67-47(75)38(21-30-23-58-33-13-6-5-12-32(30)33)65-44(72)35(15-9-19-57-51(54)55)62-46(74)37(20-29-10-3-2-4-11-29)64-48(76)39(22-31-24-56-27-59-31)66-45(73)36(63-49(40)77)16-17-42(69)70/h2-6,10-13,23-24,27,34-41,58H,7-9,14-22,25-26,52H2,1H3,(H2,53,71)(H,56,59)(H,60,68)(H,61,78)(H,62,74)(H,63,77)(H,64,76)(H,65,72)(H,66,73)(H,67,75)(H,69,70)(H4,54,55,57)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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 1147.36 g/mol, XLogP of -2.26, 21 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-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 70685156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).