N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide

C39H69N9O6 — CID 58600173

IUPACN-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide
SMILESCNCCCCCC(=O)NC1CC2C(=O)C[C@@H]3CC(NC(=O)CCCCCNC)CN3C(=O)C[C@@H]3CC(NC(=O)CCCCCNC)CN3C(=O)CN2C1
InChIInChI=1S/C39H69N9O6/c1-40-16-10-4-7-13-35(50)43-28-19-31-22-34(49)33-21-30(45-37(52)15-9-6-12-18-42-3)24-46(33)27-39(54)48-26-29(20-32(48)23-38(53)47(31)25-28)44-36(51)14-8-5-11-17-41-2/h28-33,40-42H,4-27H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)/t28?,29?,30?,31-,32-,33?/m0/s1
InChIKeyFXFHAJWLQCGTKZ-PNIYNUOWSA-N
MW760.04 g/mol
LogP0.42
Rot. Bonds21

About N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide

N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide (PubChem CID 58600173) has the molecular formula C39H69N9O6 and a molecular weight of 760.04 g/mol. Its IUPAC name is N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide.

Molecular Properties

Compound NameN-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide
PubChem CID58600173
Molecular FormulaC39H69N9O6
Molecular Weight760.04 g/mol
Exact Mass759.54
IUPAC NameN-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide
SMILESCNCCCCCC(=O)NC1CC2C(=O)C[C@@H]3CC(NC(=O)CCCCCNC)CN3C(=O)C[C@@H]3CC(NC(=O)CCCCCNC)CN3C(=O)CN2C1
InChIInChI=1S/C39H69N9O6/c1-40-16-10-4-7-13-35(50)43-28-19-31-22-34(49)33-21-30(45-37(52)15-9-6-12-18-42-3)24-46(33)27-39(54)48-26-29(20-32(48)23-38(53)47(31)25-28)44-36(51)14-8-5-11-17-41-2/h28-33,40-42H,4-27H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)/t28?,29?,30?,31-,32-,33?/m0/s1
InChIKeyFXFHAJWLQCGTKZ-PNIYNUOWSA-N
XLogP0.42
TPSA184.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.04
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide?
The IUPAC name of N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide (CID 58600173) is N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide.
What is the SMILES notation for N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide?
The canonical SMILES for N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide is CNCCCCCC(=O)NC1CC2C(=O)C[C@@H]3CC(NC(=O)CCCCCNC)CN3C(=O)C[C@@H]3CC(NC(=O)CCCCCNC)CN3C(=O)CN2C1.
What is the InChIKey of N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide?
The InChIKey is FXFHAJWLQCGTKZ-PNIYNUOWSA-N. The full InChI is InChI=1S/C39H69N9O6/c1-40-16-10-4-7-13-35(50)43-28-19-31-22-34(49)33-21-30(45-37(52)15-9-6-12-18-42-3)24-46(33)27-39(54)48-26-29(20-32(48)23-38(53)47(31)25-28)44-36(51)14-8-5-11-17-41-2/h28-33,40-42H,4-27H2,1-3H3,(H,43,50)(H,44,51)(H,45,52)/t28?,29?,30?,31-,32-,33?/m0/s1.
What are the key properties of N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide?
N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide has a molecular weight of 760.04 g/mol, XLogP of 0.42, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8S,15S)-6,20-bis[6-(methylamino)hexanoylamino]-3,10,17-trioxo-1,4,11-triazatetracyclo[16.3.0.04,8.011,15]henicosan-13-yl]-6-(methylamino)hexanamide is sourced from PubChem (CID 58600173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).