(2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide

C31H39BrN4O5 — CID 90978907

IUPAC(2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide
SMILESCOc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2cc(Br)ccc2O)C(C)C)[C@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C31H39BrN4O5/c1-19(2)27(30(39)35-18-22-16-23(32)11-14-26(22)37)36-31(40)28(34-17-21-9-12-24(41-3)13-10-21)29(38)25(33)15-20-7-5-4-6-8-20/h4-14,16,19,25,27-29,34,37-38H,15,17-18,33H2,1-3H3,(H,35,39)(H,36,40)/t25-,27-,28+,29+/m0/s1
InChIKeyZPKBRGKKWAFUSZ-ANHREMPLSA-N
MW627.58 g/mol
LogP3.01
Rot. Bonds14

About (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide

(2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide (PubChem CID 90978907) has the molecular formula C31H39BrN4O5 and a molecular weight of 627.58 g/mol. Its IUPAC name is (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide.

Molecular Properties

Compound Name(2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide
PubChem CID90978907
Molecular FormulaC31H39BrN4O5
Molecular Weight627.58 g/mol
Exact Mass626.21
IUPAC Name(2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide
SMILESCOc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2cc(Br)ccc2O)C(C)C)[C@H](O)[C@@H](N)Cc2ccccc2)cc1
InChIInChI=1S/C31H39BrN4O5/c1-19(2)27(30(39)35-18-22-16-23(32)11-14-26(22)37)36-31(40)28(34-17-21-9-12-24(41-3)13-10-21)29(38)25(33)15-20-7-5-4-6-8-20/h4-14,16,19,25,27-29,34,37-38H,15,17-18,33H2,1-3H3,(H,35,39)(H,36,40)/t25-,27-,28+,29+/m0/s1
InChIKeyZPKBRGKKWAFUSZ-ANHREMPLSA-N
XLogP3.01
TPSA145.94 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.58
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S)-4-amino-N-benzyl-2-(benzylamino)-3-hydroxy-5-phenylpentanamide
CID 10363807
(2S)-2-amino-N-[(2S,3S,4R)-3-hydroxy-5-[[1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide
CID 90753268
(2S)-2-amino-N-[(2S,3R,4R)-3-hydroxy-5-[[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenyl-4-[(2,4,5-trimethoxyphenyl)methylamino]pentan-2-yl]-3,3-dimethylbutanamide
CID 91222140
(2R,3R,4S)-4-[[(2S)-3,3-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]butyl]amino]-3-hydroxy-N-[(2S)-1-[(2-hydroxy-4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-5-phenyl-2-[(3,4,5-trimethoxyphenyl)methylamino]pentanamide
CID 91302292
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802
benzyl N-[(2S)-1-[[4-(benzylamino)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 20832593
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide
CID 139990099
benzyl N-[(2S)-1-[[(2S,3R,4R)-4-(benzylamino)-3-hydroxy-5-[[(2S)-1-(1H-indol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59986374
4-methoxy-N-[1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51159134

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide?
The IUPAC name of (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide (CID 90978907) is (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide.
What is the SMILES notation for (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide?
The canonical SMILES for (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide is COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2cc(Br)ccc2O)C(C)C)[C@H](O)[C@@H](N)Cc2ccccc2)cc1.
What is the InChIKey of (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide?
The InChIKey is ZPKBRGKKWAFUSZ-ANHREMPLSA-N. The full InChI is InChI=1S/C31H39BrN4O5/c1-19(2)27(30(39)35-18-22-16-23(32)11-14-26(22)37)36-31(40)28(34-17-21-9-12-24(41-3)13-10-21)29(38)25(33)15-20-7-5-4-6-8-20/h4-14,16,19,25,27-29,34,37-38H,15,17-18,33H2,1-3H3,(H,35,39)(H,36,40)/t25-,27-,28+,29+/m0/s1.
What are the key properties of (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide?
(2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide has a molecular weight of 627.58 g/mol, XLogP of 3.01, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-amino-N-[(2S)-1-[(5-bromo-2-hydroxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-5-phenylpentanamide is sourced from PubChem (CID 90978907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).