N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

C38H48N4O6 — CID 87064775

IUPACN-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
SMILESCCCCCC(=O)N(O)[C@](Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C38H48N4O6/c1-4-5-8-21-34(43)42(47)38(28(2)3,27-31-19-13-14-20-32(31)30-17-11-7-12-18-30)36(45)39-33(26-29-15-9-6-10-16-29)35(44)40-37(46)41-22-24-48-25-23-41/h6-7,9-20,28,33,47H,4-5,8,21-27H2,1-3H3,(H,39,45)(H,40,44,46)/t33?,38-/m0/s1
InChIKeyKOZYPIPIPVRUHH-XGAAXKDISA-N
MW656.82 g/mol
LogP5.38
Rot. Bonds14

About N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (PubChem CID 87064775) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
PubChem CID87064775
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC NameN-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
SMILESCCCCCC(=O)N(O)[C@](Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C38H48N4O6/c1-4-5-8-21-34(43)42(47)38(28(2)3,27-31-19-13-14-20-32(31)30-17-11-7-12-18-30)36(45)39-33(26-29-15-9-6-10-16-29)35(44)40-37(46)41-22-24-48-25-23-41/h6-7,9-20,28,33,47H,4-5,8,21-27H2,1-3H3,(H,39,45)(H,40,44,46)/t33?,38-/m0/s1
InChIKeyKOZYPIPIPVRUHH-XGAAXKDISA-N
XLogP5.38
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate
CID 67718946
N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 70115932
[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate
CID 67718798
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
CID 67718962
N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 67719152
N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 67719030
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
N-[(2S)-1-[[(E)-1-amino-1-oxo-6-phenylhex-2-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70082156
(2S)-2-(morpholine-4-carbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 21339337
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (CID 87064775) is N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is CCCCCC(=O)N(O)[C@](Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(C)C.
What is the InChIKey of N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The InChIKey is KOZYPIPIPVRUHH-XGAAXKDISA-N. The full InChI is InChI=1S/C38H48N4O6/c1-4-5-8-21-34(43)42(47)38(28(2)3,27-31-19-13-14-20-32(31)30-17-11-7-12-18-30)36(45)39-33(26-29-15-9-6-10-16-29)35(44)40-37(46)41-22-24-48-25-23-41/h6-7,9-20,28,33,47H,4-5,8,21-27H2,1-3H3,(H,39,45)(H,40,44,46)/t33?,38-/m0/s1.
What are the key properties of N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide has a molecular weight of 656.82 g/mol, XLogP of 5.38, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is sourced from PubChem (CID 87064775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).