N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide

C39H69N9O6 — CID 59344601

IUPACN-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide
SMILESCNCCCCCC(=O)NC1C[C@H]2CC(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3CC(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3CC(=O)N2C1
InChIInChI=1S/C39H69N9O6/c1-40-16-10-4-7-13-34(49)43-28-19-31-22-38(53)47-26-30(45-36(51)15-9-6-12-18-42-3)21-33(47)24-39(54)48-27-29(20-32(48)23-37(52)46(31)25-28)44-35(50)14-8-5-11-17-41-2/h28-33,40-42H,4-27H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t28?,29?,30?,31-,32-,33-/m0/s1
InChIKeyMAXOOTAFKOYEEH-HBKYEBIJSA-N
MW760.04 g/mol
LogP0.77
Rot. Bonds21

About N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide

N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide (PubChem CID 59344601) has the molecular formula C39H69N9O6 and a molecular weight of 760.04 g/mol. Its IUPAC name is N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide.

Molecular Properties

Compound NameN-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide
PubChem CID59344601
Molecular FormulaC39H69N9O6
Molecular Weight760.04 g/mol
Exact Mass759.54
IUPAC NameN-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide
SMILESCNCCCCCC(=O)NC1C[C@H]2CC(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3CC(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3CC(=O)N2C1
InChIInChI=1S/C39H69N9O6/c1-40-16-10-4-7-13-34(49)43-28-19-31-22-38(53)47-26-30(45-36(51)15-9-6-12-18-42-3)21-33(47)24-39(54)48-27-29(20-32(48)23-37(52)46(31)25-28)44-35(50)14-8-5-11-17-41-2/h28-33,40-42H,4-27H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t28?,29?,30?,31-,32-,33-/m0/s1
InChIKeyMAXOOTAFKOYEEH-HBKYEBIJSA-N
XLogP0.77
TPSA184.32 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.04
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide?
The IUPAC name of N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide (CID 59344601) is N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide.
What is the SMILES notation for N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide?
The canonical SMILES for N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide is CNCCCCCC(=O)NC1C[C@H]2CC(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3CC(=O)N3CC(NC(=O)CCCCCNC)C[C@H]3CC(=O)N2C1.
What is the InChIKey of N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide?
The InChIKey is MAXOOTAFKOYEEH-HBKYEBIJSA-N. The full InChI is InChI=1S/C39H69N9O6/c1-40-16-10-4-7-13-34(49)43-28-19-31-22-38(53)47-26-30(45-36(51)15-9-6-12-18-42-3)21-33(47)24-39(54)48-27-29(20-32(48)23-37(52)46(31)25-28)44-35(50)14-8-5-11-17-41-2/h28-33,40-42H,4-27H2,1-3H3,(H,43,49)(H,44,50)(H,45,51)/t28?,29?,30?,31-,32-,33-/m0/s1.
What are the key properties of N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide?
N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide has a molecular weight of 760.04 g/mol, XLogP of 0.77, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,11S,18S)-13,20-bis[6-(methylamino)hexanoylamino]-2,9,16-trioxo-1,8,15-triazatetracyclo[16.3.0.04,8.011,15]henicosan-6-yl]-6-(methylamino)hexanamide is sourced from PubChem (CID 59344601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).