N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide

C39H56N6O6 — CID 90184400

IUPACN-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3CCC(=O)NCCC[C@@H](C(=O)CCC)NC(=O)[C@H](C)NC3=O)cc2)cc1
InChIInChI=1S/C39H56N6O6/c1-4-6-11-27-14-16-28(17-15-27)29-18-20-30(21-19-29)37(49)44-32(12-7-8-24-40)39(51)45-33-22-23-35(47)41-25-9-13-31(34(46)10-5-2)43-36(48)26(3)42-38(33)50/h14-21,26,31-33H,4-13,22-25,40H2,1-3H3,(H,41,47)(H,42,50)(H,43,48)(H,44,49)(H,45,51)/t26-,31-,32-,33-/m0/s1
InChIKeyAUJMXEGAQLZZRO-LLKLPMJSSA-N
MW704.91 g/mol
LogP3.46
Rot. Bonds15

About N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide

N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide (PubChem CID 90184400) has the molecular formula C39H56N6O6 and a molecular weight of 704.91 g/mol. Its IUPAC name is N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide
PubChem CID90184400
Molecular FormulaC39H56N6O6
Molecular Weight704.91 g/mol
Exact Mass704.43
IUPAC NameN-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide
SMILESCCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3CCC(=O)NCCC[C@@H](C(=O)CCC)NC(=O)[C@H](C)NC3=O)cc2)cc1
InChIInChI=1S/C39H56N6O6/c1-4-6-11-27-14-16-28(17-15-27)29-18-20-30(21-19-29)37(49)44-32(12-7-8-24-40)39(51)45-33-22-23-35(47)41-25-9-13-31(34(46)10-5-2)43-36(48)26(3)42-38(33)50/h14-21,26,31-33H,4-13,22-25,40H2,1-3H3,(H,41,47)(H,42,50)(H,43,48)(H,44,49)(H,45,51)/t26-,31-,32-,33-/m0/s1
InChIKeyAUJMXEGAQLZZRO-LLKLPMJSSA-N
XLogP3.46
TPSA188.59 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.91
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide?
The IUPAC name of N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide (CID 90184400) is N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide.
What is the SMILES notation for N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide?
The canonical SMILES for N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide is CCCCc1ccc(-c2ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@H]3CCC(=O)NCCC[C@@H](C(=O)CCC)NC(=O)[C@H](C)NC3=O)cc2)cc1.
What is the InChIKey of N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide?
The InChIKey is AUJMXEGAQLZZRO-LLKLPMJSSA-N. The full InChI is InChI=1S/C39H56N6O6/c1-4-6-11-27-14-16-28(17-15-27)29-18-20-30(21-19-29)37(49)44-32(12-7-8-24-40)39(51)45-33-22-23-35(47)41-25-9-13-31(34(46)10-5-2)43-36(48)26(3)42-38(33)50/h14-21,26,31-33H,4-13,22-25,40H2,1-3H3,(H,41,47)(H,42,50)(H,43,48)(H,44,49)(H,45,51)/t26-,31-,32-,33-/m0/s1.
What are the key properties of N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide?
N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide has a molecular weight of 704.91 g/mol, XLogP of 3.46, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-amino-1-[[(2S,5S,13S)-5-butanoyl-2-methyl-3,10,14-trioxo-1,4,9-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]-4-(4-butylphenyl)benzamide is sourced from PubChem (CID 90184400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).