(3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide

C51H72N18O9 — CID 149357944

About (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide

(3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide (PubChem CID 149357944) has the molecular formula C51H72N18O9 and a molecular weight of 1081.25 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide
• PubChem CID: 149357944
• Molecular Formula: C51H72N18O9
• Molecular Weight: 1081.25 g/mol
• Exact Mass: 1080.57
• IUPAC Name: (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCCC[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@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C51H72N18O9/c1-29(70)63-36(17-10-20-59-50(53)54)44(73)69-41-25-42(71)58-19-9-3-6-16-35(43(52)72)64-47(76)39(23-31-26-61-34-15-8-7-14-33(31)34)67-45(74)37(18-11-21-60-51(55)56)65-46(75)38(22-30-12-4-2-5-13-30)66-48(77)40(68-49(41)78)24-32-27-57-28-62-32/h2,4-5,7-8,12-15,26-28,35-41,61H,3,6,9-11,16-25H2,1H3,(H2,52,72)(H,57,62)(H,58,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,53,54,59)(H4,55,56,60)/t35-,36-,37-,38+,39-,40-,41-/m0/s1
• InChIKey: YHIGUVTVVPLYPH-MFVUMRCOSA-N
• XLogP: -2.99
• TPSA: 449.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.25
LogP ≤ 5	-2.99
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,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide (CID 149357944) is (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide.

What is the SMILES notation for (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCCC[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@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide?

The InChIKey is YHIGUVTVVPLYPH-MFVUMRCOSA-N. The full InChI is InChI=1S/C51H72N18O9/c1-29(70)63-36(17-10-20-59-50(53)54)44(73)69-41-25-42(71)58-19-9-3-6-16-35(43(52)72)64-47(76)39(23-31-26-61-34-15-8-7-14-33(31)34)67-45(74)37(18-11-21-60-51(55)56)65-46(75)38(22-30-12-4-2-5-13-30)66-48(77)40(68-49(41)78)24-32-27-57-28-62-32/h2,4-5,7-8,12-15,26-28,35-41,61H,3,6,9-11,16-25H2,1H3,(H2,52,72)(H,57,62)(H,58,71)(H,63,70)(H,64,76)(H,65,75)(H,66,77)(H,67,74)(H,68,78)(H,69,73)(H4,53,54,59)(H4,55,56,60)/t35-,36-,37-,38+,39-,40-,41-/m0/s1.

What are the key properties of (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide?

(3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide has a molecular weight of 1081.25 g/mol, XLogP of -2.99, 18 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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-hexazacyclotetracosane-24-carboxamide is sourced from PubChem (CID 149357944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).