(3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

C49H67N15O9 — CID 177452269

About (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide

(3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 177452269) has the molecular formula C49H67N15O9 and a molecular weight of 1010.17 g/mol. Its IUPAC name is (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 177452269
• Molecular Formula: C49H67N15O9
• Molecular Weight: 1010.17 g/mol
• Exact Mass: 1009.52
• IUPAC Name: (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)NC1CC(=O)NCCCC[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(c2cnc[nH]2)NC1=O
• InChI: InChI=1S/C49H67N15O9/c1-3-4-16-34(58-28(2)65)43(68)62-38-24-40(66)54-20-11-10-18-33(42(50)67)59-46(71)37(23-30-25-56-32-17-9-8-15-31(30)32)61-44(69)35(19-12-21-55-49(51)52)60-45(70)36(22-29-13-6-5-7-14-29)63-48(73)41(64-47(38)72)39-26-53-27-57-39/h5-9,13-15,17,25-27,33-38,41,56H,3-4,10-12,16,18-24H2,1-2H3,(H2,50,67)(H,53,57)(H,54,66)(H,58,65)(H,59,71)(H,60,70)(H,61,69)(H,62,68)(H,63,73)(H,64,72)(H4,51,52,55)/t33-,34-,35-,36-,37-,38?,41?/m0/s1
• InChIKey: VHSLQOBPRFNXOC-DZRBQILXSA-N
• XLogP: -1.12
• TPSA: 384.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.17
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 177452269) is (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

What is the SMILES notation for (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The canonical SMILES for (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is CCCC[C@H](NC(C)=O)C(=O)NC1CC(=O)NCCCC[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(c2cnc[nH]2)NC1=O.

What is the InChIKey of (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The InChIKey is VHSLQOBPRFNXOC-DZRBQILXSA-N. The full InChI is InChI=1S/C49H67N15O9/c1-3-4-16-34(58-28(2)65)43(68)62-38-24-40(66)54-20-11-10-18-33(42(50)67)59-46(71)37(23-30-25-56-32-17-9-8-15-31(30)32)61-44(69)35(19-12-21-55-49(51)52)60-45(70)36(22-29-13-6-5-7-14-29)63-48(73)41(64-47(38)72)39-26-53-27-57-39/h5-9,13-15,17,25-27,33-38,41,56H,3-4,10-12,16,18-24H2,1-2H3,(H2,50,67)(H,53,57)(H,54,66)(H,58,65)(H,59,71)(H,60,70)(H,61,69)(H,62,68)(H,63,73)(H,64,72)(H4,51,52,55)/t33-,34-,35-,36-,37-,38?,41?/m0/s1.

What are the key properties of (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

(3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1010.17 g/mol, XLogP of -1.12, 16 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 177452269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).