(3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide

C45H64N16O9 — CID 86276102

About (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide

(3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide (PubChem CID 86276102) has the molecular formula C45H64N16O9 and a molecular weight of 973.11 g/mol. Its IUPAC name is (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide
• PubChem CID: 86276102
• Molecular Formula: C45H64N16O9
• Molecular Weight: 973.11 g/mol
• Exact Mass: 972.50
• IUPAC Name: (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CNC(=O)CC[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](C)NC1=O
• InChI: InChI=1S/C45H64N16O9/c1-24-38(65)59-33(20-26-10-4-3-5-11-26)41(68)58-32(15-9-19-52-45(49)50)40(67)60-34(21-27-22-53-29-13-7-6-12-28(27)29)42(69)57-30(37(46)64)16-17-36(63)54-23-35(43(70)55-24)61-39(66)31(56-25(2)62)14-8-18-51-44(47)48/h3-7,10-13,22,24,30-35,53H,8-9,14-21,23H2,1-2H3,(H2,46,64)(H,54,63)(H,55,70)(H,56,62)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,61,66)(H4,47,48,51)(H4,49,50,52)/t24-,30-,31-,32-,33+,34-,35-/m0/s1
• InChIKey: GHRHGQXCLKPHBV-JNNXKVCISA-N
• XLogP: -4.11
• TPSA: 420.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.11
LogP ≤ 5	-4.11
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,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide?

The IUPAC name of (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide (CID 86276102) is (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide.

What is the SMILES notation for (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide?

The canonical SMILES for (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CNC(=O)CC[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](C)NC1=O.

What is the InChIKey of (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide?

The InChIKey is GHRHGQXCLKPHBV-JNNXKVCISA-N. The full InChI is InChI=1S/C45H64N16O9/c1-24-38(65)59-33(20-26-10-4-3-5-11-26)41(68)58-32(15-9-19-52-45(49)50)40(67)60-34(21-27-22-53-29-13-7-6-12-28(27)29)42(69)57-30(37(46)64)16-17-36(63)54-23-35(43(70)55-24)61-39(66)31(56-25(2)62)14-8-18-51-44(47)48/h3-7,10-13,22,24,30-35,53H,8-9,14-21,23H2,1-2H3,(H2,46,64)(H,54,63)(H,55,70)(H,56,62)(H,57,69)(H,58,68)(H,59,65)(H,60,67)(H,61,66)(H4,47,48,51)(H4,49,50,52)/t24-,30-,31-,32-,33+,34-,35-/m0/s1.

What are the key properties of (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide?

(3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide has a molecular weight of 973.11 g/mol, XLogP of -4.11, 16 rotatable bonds, 14 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R,12S,15S,21S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-12-methyl-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,17-hexazacyclohenicosane-21-carboxamide is sourced from PubChem (CID 86276102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).