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

C54H70ClN15O9 — CID 162643092

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

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 162643092) has the molecular formula C54H70ClN15O9 and a molecular weight of 1108.70 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 162643092
• Molecular Formula: C54H70ClN15O9
• Molecular Weight: 1108.70 g/mol
• Exact Mass: 1107.52
• IUPAC Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-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)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C54H70ClN15O9/c1-3-4-12-39(64-30(2)71)48(74)70-45-26-46(72)60-19-8-7-13-38(47(56)73)65-51(77)43(23-34-27-62-41-24-35(55)17-18-37(34)41)68-49(75)40(14-9-20-61-54(57)58)66-50(76)42(22-31-15-16-32-10-5-6-11-33(32)21-31)67-52(78)44(69-53(45)79)25-36-28-59-29-63-36/h5-6,10-11,15-18,21,24,27-29,38-40,42-45,62H,3-4,7-9,12-14,19-20,22-23,25-26H2,1-2H3,(H2,56,73)(H,59,63)(H,60,72)(H,64,71)(H,65,77)(H,66,76)(H,67,78)(H,68,75)(H,69,79)(H,70,74)(H4,57,58,61)/t38-,39-,40-,42+,43-,44-,45-/m0/s1
• InChIKey: LBOGVWLKUREGLH-LHTYZOCXSA-N
• XLogP: 0.56
• TPSA: 384.76 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1108.70
LogP ≤ 5	0.56
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,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 162643092) is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-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,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-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)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

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

The InChIKey is LBOGVWLKUREGLH-LHTYZOCXSA-N. The full InChI is InChI=1S/C54H70ClN15O9/c1-3-4-12-39(64-30(2)71)48(74)70-45-26-46(72)60-19-8-7-13-38(47(56)73)65-51(77)43(23-34-27-62-41-24-35(55)17-18-37(34)41)68-49(75)40(14-9-20-61-54(57)58)66-50(76)42(22-31-15-16-32-10-5-6-11-33(32)21-31)67-52(78)44(69-53(45)79)25-36-28-59-29-63-36/h5-6,10-11,15-18,21,24,27-29,38-40,42-45,62H,3-4,7-9,12-14,19-20,22-23,25-26H2,1-2H3,(H2,56,73)(H,59,63)(H,60,72)(H,64,71)(H,65,77)(H,66,76)(H,67,78)(H,68,75)(H,69,79)(H,70,74)(H4,57,58,61)/t38-,39-,40-,42+,43-,44-,45-/m0/s1.

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

(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 1108.70 g/mol, XLogP of 0.56, 17 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-3-[(6-chloro-1H-indol-3-yl)methyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 162643092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).