(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide

C40H73N11O8 — CID 155513088

IUPAC(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide
SMILESCCCCCCCCCCCCNC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C40H73N11O8/c1-2-3-4-5-6-7-8-9-10-15-24-44-32(52)21-13-11-12-19-31-39(59)50-29(37(41)57)18-14-16-25-45-35(55)27-47-33(53)22-23-34(54)48-28-36(56)49-30(38(58)51-31)20-17-26-46-40(42)43/h29-31H,2-28H2,1H3,(H2,41,57)(H,44,52)(H,45,55)(H,47,53)(H,48,54)(H,49,56)(H,50,59)(H,51,58)(H4,42,43,46)/t29-,30-,31-/m0/s1
InChIKeyCMBYZABOYISXFV-CHQNGUEUSA-N
MW836.09 g/mol
LogP0.28
Rot. Bonds22

About (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide

(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide (PubChem CID 155513088) has the molecular formula C40H73N11O8 and a molecular weight of 836.09 g/mol. Its IUPAC name is (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide.

Molecular Properties

Compound Name(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide
PubChem CID155513088
Molecular FormulaC40H73N11O8
Molecular Weight836.09 g/mol
Exact Mass835.56
IUPAC Name(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide
SMILESCCCCCCCCCCCCNC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIInChI=1S/C40H73N11O8/c1-2-3-4-5-6-7-8-9-10-15-24-44-32(52)21-13-11-12-19-31-39(59)50-29(37(41)57)18-14-16-25-45-35(55)27-47-33(53)22-23-34(54)48-28-36(56)49-30(38(58)51-31)20-17-26-46-40(42)43/h29-31H,2-28H2,1H3,(H2,41,57)(H,44,52)(H,45,55)(H,47,53)(H,48,54)(H,49,56)(H,50,59)(H,51,58)(H4,42,43,46)/t29-,30-,31-/m0/s1
InChIKeyCMBYZABOYISXFV-CHQNGUEUSA-N
XLogP0.28
TPSA311.19 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.09
LogP ≤ 50.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 109

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'}

Analyze (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide?
The IUPAC name of (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide (CID 155513088) is (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide.
What is the SMILES notation for (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide?
The canonical SMILES for (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide is CCCCCCCCCCCCNC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(N)=O)NC1=O.
What is the InChIKey of (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide?
The InChIKey is CMBYZABOYISXFV-CHQNGUEUSA-N. The full InChI is InChI=1S/C40H73N11O8/c1-2-3-4-5-6-7-8-9-10-15-24-44-32(52)21-13-11-12-19-31-39(59)50-29(37(41)57)18-14-16-25-45-35(55)27-47-33(53)22-23-34(54)48-28-36(56)49-30(38(58)51-31)20-17-26-46-40(42)43/h29-31H,2-28H2,1H3,(H2,41,57)(H,44,52)(H,45,55)(H,47,53)(H,48,54)(H,49,56)(H,50,59)(H,51,58)(H4,42,43,46)/t29-,30-,31-/m0/s1.
What are the key properties of (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide?
(3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide has a molecular weight of 836.09 g/mol, XLogP of 0.28, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,23S)-6-[3-(diaminomethylideneamino)propyl]-3-[6-(dodecylamino)-6-oxohexyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,15,18-hexazacyclotricosane-23-carboxamide is sourced from PubChem (CID 155513088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).