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

C57H79N17O11 — CID 11700946

About (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-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]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (PubChem CID 11700946) has the molecular formula C57H79N17O11 and a molecular weight of 1178.37 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
• PubChem CID: 11700946
• Molecular Formula: C57H79N17O11
• Molecular Weight: 1178.37 g/mol
• Exact Mass: 1177.61
• IUPAC Name: (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCC(=O)N2CCC[C@H]2C(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](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C57H79N17O11/c1-3-4-17-40(67-33(2)75)51(80)73-45-28-47(76)62-22-11-10-19-39(50(79)65-31-48(77)74-24-13-21-46(74)49(58)78)68-54(83)43(26-35-29-64-38-18-9-8-16-37(35)38)71-52(81)41(20-12-23-63-57(59)60)69-53(82)42(25-34-14-6-5-7-15-34)70-55(84)44(72-56(45)85)27-36-30-61-32-66-36/h5-9,14-16,18,29-30,32,39-46,64H,3-4,10-13,17,19-28,31H2,1-2H3,(H2,58,78)(H,61,66)(H,62,76)(H,65,79)(H,67,75)(H,68,83)(H,69,82)(H,70,84)(H,71,81)(H,72,85)(H,73,80)(H4,59,60,63)/t39-,40-,41-,42+,43-,44-,45-,46-/m0/s1
• InChIKey: SLVXBYAFUHMBOH-OFHYFIBLSA-N
• XLogP: -2.14
• TPSA: 434.17 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.37
LogP ≤ 5	-2.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide (CID 11700946) is (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)NCC(=O)N2CCC[C@H]2C(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](Cc2cnc[nH]2)NC1=O.

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

The InChIKey is SLVXBYAFUHMBOH-OFHYFIBLSA-N. The full InChI is InChI=1S/C57H79N17O11/c1-3-4-17-40(67-33(2)75)51(80)73-45-28-47(76)62-22-11-10-19-39(50(79)65-31-48(77)74-24-13-21-46(74)49(58)78)68-54(83)43(26-35-29-64-38-18-9-8-16-37(35)38)71-52(81)41(20-12-23-63-57(59)60)69-53(82)42(25-34-14-6-5-7-15-34)70-55(84)44(72-56(45)85)27-36-30-61-32-66-36/h5-9,14-16,18,29-30,32,39-46,64H,3-4,10-13,17,19-28,31H2,1-2H3,(H2,58,78)(H,61,66)(H,62,76)(H,65,79)(H,67,75)(H,68,83)(H,69,82)(H,70,84)(H,71,81)(H,72,85)(H,73,80)(H4,59,60,63)/t39-,40-,41-,42+,43-,44-,45-,46-/m0/s1.

What are the key properties of (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-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]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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 1178.37 g/mol, XLogP of -2.14, 20 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-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 11700946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).