benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C28H38N4O6 — CID 71348774

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(N)=O
InChIInChI=1S/C28H38N4O6/c1-17(2)14-22(25(29)34)30-26(35)23(15-19-10-12-21(33)13-11-19)31-27(36)24(18(3)4)32-28(37)38-16-20-8-6-5-7-9-20/h5-13,17-18,22-24,33H,14-16H2,1-4H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t22-,23+,24+/m1/s1
InChIKeyJWIRPPPRYGPIGM-SGNDLWITSA-N
MW526.63 g/mol
LogP2.39
Rot. Bonds13

About benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71348774) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71348774
Molecular FormulaC28H38N4O6
Molecular Weight526.63 g/mol
Exact Mass526.28
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(N)=O
InChIInChI=1S/C28H38N4O6/c1-17(2)14-22(25(29)34)30-26(35)23(15-19-10-12-21(33)13-11-19)31-27(36)24(18(3)4)32-28(37)38-16-20-8-6-5-7-9-20/h5-13,17-18,22-24,33H,14-16H2,1-4H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t22-,23+,24+/m1/s1
InChIKeyJWIRPPPRYGPIGM-SGNDLWITSA-N
XLogP2.39
TPSA159.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
(3S)-3-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 52920853
N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-hydroxybenzamide
CID 10305662
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoic acid
CID 6992485
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 74983348
benzyl N-[(2S)-1-[[(2S)-1-(furan-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 141457832
(2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 86308261
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 10507262
benzyl N-[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 4248502
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71348774) is benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JWIRPPPRYGPIGM-SGNDLWITSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-17(2)14-22(25(29)34)30-26(35)23(15-19-10-12-21(33)13-11-19)31-27(36)24(18(3)4)32-28(37)38-16-20-8-6-5-7-9-20/h5-13,17-18,22-24,33H,14-16H2,1-4H3,(H2,29,34)(H,30,35)(H,31,36)(H,32,37)/t22-,23+,24+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 2.39, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71348774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).