(3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid

C47H68N16O10 — CID 88967945

About (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid

(3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (PubChem CID 88967945) has the molecular formula C47H68N16O10 and a molecular weight of 1017.16 g/mol. Its IUPAC name is (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• PubChem CID: 88967945
• Molecular Formula: C47H68N16O10
• Molecular Weight: 1017.16 g/mol
• Exact Mass: 1016.53
• IUPAC Name: (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)NC(=O)[C@H](CCN)NC1=O
• InChI: InChI=1S/C47H68N16O10/c1-26(64)57-31(16-9-21-54-46(49)50)39(66)62-36-24-37(65)53-20-8-7-15-34(45(72)73)60-42(69)35(23-28-25-56-30-14-6-5-13-29(28)30)61-40(67)32(17-10-22-55-47(51)52)59-44(71)38(27-11-3-2-4-12-27)63-41(68)33(18-19-48)58-43(36)70/h2-6,11-14,25,31-36,38,56H,7-10,15-24,48H2,1H3,(H,53,65)(H,57,64)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,66)(H,63,68)(H,72,73)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34-,35-,36-,38?/m0/s1
• InChIKey: KIFUMWXFYHIYLY-MUMLFYTOSA-N
• XLogP: -3.27
• TPSA: 440.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.16
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	15
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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The IUPAC name of (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid (CID 88967945) is (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid.

What is the SMILES notation for (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The canonical SMILES for (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(c2ccccc2)NC(=O)[C@H](CCN)NC1=O.

What is the InChIKey of (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

The InChIKey is KIFUMWXFYHIYLY-MUMLFYTOSA-N. The full InChI is InChI=1S/C47H68N16O10/c1-26(64)57-31(16-9-21-54-46(49)50)39(66)62-36-24-37(65)53-20-8-7-15-34(45(72)73)60-42(69)35(23-28-25-56-30-14-6-5-13-29(28)30)61-40(67)32(17-10-22-55-47(51)52)59-44(71)38(27-11-3-2-4-12-27)63-41(68)33(18-19-48)58-43(36)70/h2-6,11-14,25,31-36,38,56H,7-10,15-24,48H2,1H3,(H,53,65)(H,57,64)(H,58,70)(H,59,71)(H,60,69)(H,61,67)(H,62,66)(H,63,68)(H,72,73)(H4,49,50,54)(H4,51,52,55)/t31-,32-,33-,34-,35-,36-,38?/m0/s1.

What are the key properties of (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid?

(3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid has a molecular weight of 1017.16 g/mol, XLogP of -3.27, 17 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,12S,15S,23S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-12-(2-aminoethyl)-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-phenyl-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid is sourced from PubChem (CID 88967945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).