(2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene

C60H82N12O10 — CID 161413118

About (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene

(2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene (PubChem CID 161413118) has the molecular formula C60H82N12O10 and a molecular weight of 1131.39 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene
• PubChem CID: 161413118
• Molecular Formula: C60H82N12O10
• Molecular Weight: 1131.39 g/mol
• Exact Mass: 1130.63
• IUPAC Name: (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene
• SMILES: C=CCCC=C.CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)CCC(=O)NC[C@@H](C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C54H72N12O10.C6H10/c1-3-4-15-42(63-32(2)67)51(74)64-43-19-17-39(68)18-20-49(72)61-29-37(47(70)25-35(50(55)73)23-36-28-60-41-16-9-8-14-40(36)41)26-46(69)34(13-10-21-59-54(56)57)24-48(71)44(22-33-11-6-5-7-12-33)65-53(76)45(66-52(43)75)27-38-30-58-31-62-38;1-3-5-6-4-2/h5-9,11-12,14,16,28,30-31,34-35,37,42-45,60H,3-4,10,13,15,17-27,29H2,1-2H3,(H2,55,73)(H,58,62)(H,61,72)(H,63,67)(H,64,74)(H,65,76)(H,66,75)(H4,56,57,59);3-4H,1-2,5-6H2/t34-,35-,37+,42+,43+,44-,45+;/m1./s1
• InChIKey: VVSUYAVFYKZCAC-RYYNKEPCSA-N
• XLogP: 3.73
• TPSA: 365.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.39
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene?

The IUPAC name of (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene (CID 161413118) is (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene is C=CCCC=C.CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CCC(=O)CCC(=O)NC[C@@H](C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene?

The InChIKey is VVSUYAVFYKZCAC-RYYNKEPCSA-N. The full InChI is InChI=1S/C54H72N12O10.C6H10/c1-3-4-15-42(63-32(2)67)51(74)64-43-19-17-39(68)18-20-49(72)61-29-37(47(70)25-35(50(55)73)23-36-28-60-41-16-9-8-14-40(36)41)26-46(69)34(13-10-21-59-54(56)57)24-48(71)44(22-33-11-6-5-7-12-33)65-53(76)45(66-52(43)75)27-38-30-58-31-62-38;1-3-5-6-4-2/h5-9,11-12,14,16,28,30-31,34-35,37,42-45,60H,3-4,10,13,15,17-27,29H2,1-2H3,(H2,55,73)(H,58,62)(H,61,72)(H,63,67)(H,64,74)(H,65,76)(H,66,75)(H4,56,57,59);3-4H,1-2,5-6H2/t34-,35-,37+,42+,43+,44-,45+;/m1./s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene?

(2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene has a molecular weight of 1131.39 g/mol, XLogP of 3.73, 23 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,6S,15S,18R,21R)-15-[(3R)-4-amino-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-21-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1H-imidazol-5-ylmethyl)-2,5,9,12,17,20-hexaoxo-1,4,13-triazacyclohenicos-6-yl]hexanamide;hexa-1,5-diene is sourced from PubChem (CID 161413118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).