N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

C32H44N4O5 — CID 70115932

IUPACN-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
SMILESCCCC[C@H](Cc1ccccc1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C32H44N4O5/c1-4-5-16-26(21-24-12-8-6-9-13-24)29(37)34-28(23(2)3)31(39)33-27(22-25-14-10-7-11-15-25)30(38)35-32(40)36-17-19-41-20-18-36/h6-15,23,26-28H,4-5,16-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,38,40)/t26-,27+,28?/m1/s1
InChIKeyKQVQLRVZRROZQW-ANUFDVCNSA-N
MW564.73 g/mol
LogP3.47
Rot. Bonds13

About N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide

N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (PubChem CID 70115932) has the molecular formula C32H44N4O5 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
PubChem CID70115932
Molecular FormulaC32H44N4O5
Molecular Weight564.73 g/mol
Exact Mass564.33
IUPAC NameN-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
SMILESCCCC[C@H](Cc1ccccc1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(C)C
InChIInChI=1S/C32H44N4O5/c1-4-5-16-26(21-24-12-8-6-9-13-24)29(37)34-28(23(2)3)31(39)33-27(22-25-14-10-7-11-15-25)30(38)35-32(40)36-17-19-41-20-18-36/h6-15,23,26-28H,4-5,16-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,38,40)/t26-,27+,28?/m1/s1
InChIKeyKQVQLRVZRROZQW-ANUFDVCNSA-N
XLogP3.47
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-[(5-amino-2-benzyl-4-hydroxy-6-phenylhexanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 67719030
N-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 67719152
N-[(2S)-1-[[(1S)-1-cyanobutyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 70077523
N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 87064775
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
CID 10100616
(2S)-2-aminopentanoic acid;(2S)-2-(morpholine-4-carbonylamino)-3-phenylpropanoic acid
CID 18631423
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
2-(benzylsulfonylmethyl)-N-(1,2-dioxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 10281040
(3S)-3-[[(2R)-1-[3-(morpholin-4-ylsulfonylamino)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]dodecanoic acid
CID 10210734
N-[(2R)-1-oxo-3-phenyl-1-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]propan-2-yl]morpholine-4-carboxamide
CID 124656040
2-(benzylsulfonylmethyl)-N-(1-hydroxy-2-oxo-1-phenylheptan-3-yl)-4-morpholin-4-yl-4-oxobutanamide
CID 90971403
N-[(2S)-1-[[(2S)-2-[[(2S)-1-cyclohexyl-4,4-difluoro-5-(methylamino)-3,5-dioxopentan-2-yl]amino]hexanoyl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 5492431

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide (CID 70115932) is N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is CCCC[C@H](Cc1ccccc1)C(=O)NC(C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(C)C.
What is the InChIKey of N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
The InChIKey is KQVQLRVZRROZQW-ANUFDVCNSA-N. The full InChI is InChI=1S/C32H44N4O5/c1-4-5-16-26(21-24-12-8-6-9-13-24)29(37)34-28(23(2)3)31(39)33-27(22-25-14-10-7-11-15-25)30(38)35-32(40)36-17-19-41-20-18-36/h6-15,23,26-28H,4-5,16-22H2,1-3H3,(H,33,39)(H,34,37)(H,35,38,40)/t26-,27+,28?/m1/s1.
What are the key properties of N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide?
N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 3.47, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide is sourced from PubChem (CID 70115932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).