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

C57H71N15O12S2 — CID 59409658

About 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (PubChem CID 59409658) has the molecular formula C57H71N15O12S2 and a molecular weight of 1222.42 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
• PubChem CID: 59409658
• Molecular Formula: C57H71N15O12S2
• Molecular Weight: 1222.42 g/mol
• Exact Mass: 1221.48
• IUPAC Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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]1NC(=O)N(CC(=O)N[C@H]2CSSC[C@@H](C(C)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC2=O)C1=O
• InChI: InChI=1S/C57H71N15O12S2/c1-3-4-13-41-55(83)72(57(84)71-41)27-47(74)64-46-29-86-85-28-45(31(2)73)70-52(80)43(23-35-25-62-38-14-8-7-12-37(35)38)68-49(77)39(15-9-20-61-56(58)59)65-51(79)42(22-32-16-17-33-10-5-6-11-34(33)21-32)67-53(81)44(24-36-26-60-30-63-36)69-50(78)40(66-54(46)82)18-19-48(75)76/h5-8,10-12,14,16-17,21,25-26,30,39-46,62H,3-4,9,13,15,18-20,22-24,27-29H2,1-2H3,(H,60,63)(H,64,74)(H,65,79)(H,66,82)(H,67,81)(H,68,77)(H,69,78)(H,70,80)(H,71,84)(H,75,76)(H4,58,59,61)/t39-,40-,41-,42+,43-,44-,45-,46-/m0/s1
• InChIKey: CHWUBVWJBZAQNP-OFHYFIBLSA-N
• XLogP: 0.48
• TPSA: 416.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.42
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	13
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': 'hydantoin', '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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid (CID 59409658) is 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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]1NC(=O)N(CC(=O)N[C@H]2CSSC[C@@H](C(C)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC2=O)C1=O.

What is the InChIKey of 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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 CHWUBVWJBZAQNP-OFHYFIBLSA-N. The full InChI is InChI=1S/C57H71N15O12S2/c1-3-4-13-41-55(83)72(57(84)71-41)27-47(74)64-46-29-86-85-28-45(31(2)73)70-52(80)43(23-35-25-62-38-14-8-7-12-37(35)38)68-49(77)39(15-9-20-61-56(58)59)65-51(79)42(22-32-16-17-33-10-5-6-11-34(33)21-32)67-53(81)44(24-36-26-60-30-63-36)69-50(78)40(66-54(46)82)18-19-48(75)76/h5-8,10-12,14,16-17,21,25-26,30,39-46,62H,3-4,9,13,15,18-20,22-24,27-29H2,1-2H3,(H,60,63)(H,64,74)(H,65,79)(H,66,82)(H,67,81)(H,68,77)(H,69,78)(H,70,80)(H,71,84)(H,75,76)(H4,58,59,61)/t39-,40-,41-,42+,43-,44-,45-,46-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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 1222.42 g/mol, XLogP of 0.48, 20 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13R,16S,19S,22R)-4-acetyl-22-[[2-[(4S)-4-butyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-2-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 59409658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).