3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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

C55H76N16O12S2 — CID 130410794

About 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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 130410794) has the molecular formula C55H76N16O12S2 and a molecular weight of 1217.45 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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: 130410794
• Molecular Formula: C55H76N16O12S2
• Molecular Weight: 1217.45 g/mol
• Exact Mass: 1216.53
• IUPAC Name: 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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: CCCCC(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](CC2CN=CN2)NC(=O)[C@H](CCC(=O)O)NC1=O)N1C(=O)N[C@@H](C(C)C)C1=O
• InChI: InChI=1S/C55H76N16O12S2/c1-4-5-17-42(71-53(82)44(29(2)3)70-55(71)83)52(81)69-41-27-85-84-26-40(45(56)74)68-49(78)38(22-31-24-61-34-15-10-9-14-33(31)34)66-46(75)35(16-11-20-60-54(57)58)63-48(77)37(21-30-12-7-6-8-13-30)65-50(79)39(23-32-25-59-28-62-32)67-47(76)36(64-51(41)80)18-19-43(72)73/h6-10,12-15,24,28-29,32,35-42,44,61H,4-5,11,16-23,25-27H2,1-3H3,(H2,56,74)(H,59,62)(H,63,77)(H,64,80)(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,81)(H,70,83)(H,72,73)(H4,57,58,60)/t32?,35-,36-,37+,38-,39-,40-,41-,42?,44-/m0/s1
• InChIKey: APZLAISDOWEROZ-PMCHQBOKSA-N
• XLogP: -1.33
• TPSA: 438.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.45
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	14
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': '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)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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 130410794) is 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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 CCCCC(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](CC2CN=CN2)NC(=O)[C@H](CCC(=O)O)NC1=O)N1C(=O)N[C@@H](C(C)C)C1=O.

What is the InChIKey of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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 APZLAISDOWEROZ-PMCHQBOKSA-N. The full InChI is InChI=1S/C55H76N16O12S2/c1-4-5-17-42(71-53(82)44(29(2)3)70-55(71)83)52(81)69-41-27-85-84-26-40(45(56)74)68-49(78)38(22-31-24-61-34-15-10-9-14-33(31)34)66-46(75)35(16-11-20-60-54(57)58)63-48(77)37(21-30-12-7-6-8-13-30)65-50(79)39(23-32-25-59-28-62-32)67-47(76)36(64-51(41)80)18-19-43(72)73/h6-10,12-15,24,28-29,32,35-42,44,61H,4-5,11,16-23,25-27H2,1-3H3,(H2,56,74)(H,59,62)(H,63,77)(H,64,80)(H,65,79)(H,66,75)(H,67,76)(H,68,78)(H,69,81)(H,70,83)(H,72,73)(H4,57,58,60)/t32?,35-,36-,37+,38-,39-,40-,41-,42?,44-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13R,16S,19S,22R)-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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 1217.45 g/mol, XLogP of -1.33, 21 rotatable bonds, 14 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]-16-(4,5-dihydro-1H-imidazol-5-ylmethyl)-22-[[(2S)-2-[(4S)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]hexanoyl]amino]-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 130410794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).