(3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide

C51H76N16O9 — CID 163816774

About (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide

(3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide (PubChem CID 163816774) has the molecular formula C51H76N16O9 and a molecular weight of 1057.27 g/mol. Its IUPAC name is (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-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,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
• PubChem CID: 163816774
• Molecular Formula: C51H76N16O9
• Molecular Weight: 1057.27 g/mol
• Exact Mass: 1056.60
• IUPAC Name: (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
• SMILES: CCCC[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)CC(=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)NC1=O
• InChI: InChI=1S/C51H76N16O9/c1-3-4-18-37-45(72)65-39(26-31-15-7-5-8-16-31)47(74)64-38(22-14-25-59-51(55)56)46(73)66-40(27-32-29-60-34-19-11-10-17-33(32)34)48(75)62-35(43(52)70)20-9-6-12-23-57-42(69)28-41(49(76)63-37)67-44(71)36(61-30(2)68)21-13-24-58-50(53)54/h5,7-8,10-11,15-17,19,29,35-41,60H,3-4,6,9,12-14,18,20-28H2,1-2H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,67,71)(H4,53,54,58)(H4,55,56,59)/t35-,36-,37+,38-,39+,40-,41-/m0/s1
• InChIKey: NRZYSNSWCWKLBO-ZSYAGYDVSA-N
• XLogP: -1.77
• TPSA: 420.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.27
LogP ≤ 5	-1.77
H-Bond Donors ≤ 5	14
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,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-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,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide (CID 163816774) is (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-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,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-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,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide is CCCC[C@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)CC(=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)NC1=O.

What is the InChIKey of (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide?

The InChIKey is NRZYSNSWCWKLBO-ZSYAGYDVSA-N. The full InChI is InChI=1S/C51H76N16O9/c1-3-4-18-37-45(72)65-39(26-31-15-7-5-8-16-31)47(74)64-38(22-14-25-59-51(55)56)46(73)66-40(27-32-29-60-34-19-11-10-17-33(32)34)48(75)62-35(43(52)70)20-9-6-12-23-57-42(69)28-41(49(76)63-37)67-44(71)36(61-30(2)68)21-13-24-58-50(53)54/h5,7-8,10-11,15-17,19,29,35-41,60H,3-4,6,9,12-14,18,20-28H2,1-2H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,75)(H,63,76)(H,64,74)(H,65,72)(H,66,73)(H,67,71)(H4,53,54,58)(H4,55,56,59)/t35-,36-,37+,38-,39+,40-,41-/m0/s1.

What are the key properties of (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide?

(3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-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 1057.27 g/mol, XLogP of -1.77, 19 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-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 163816774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).