tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

C36H46N4O6 — CID 3119488

IUPACtert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C36H46N4O6/c1-24(2)20-30(33(42)38-29(32(37)41)21-25-12-8-6-9-13-25)39-34(43)31(40-35(44)46-36(3,4)5)22-26-16-18-28(19-17-26)45-23-27-14-10-7-11-15-27/h6-19,24,29-31H,20-23H2,1-5H3,(H2,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyLCFCLGOWZJKKAC-UHFFFAOYSA-N
MW630.79 g/mol
LogP4.45
Rot. Bonds15

About tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate

tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (PubChem CID 3119488) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
PubChem CID3119488
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Nametert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C36H46N4O6/c1-24(2)20-30(33(42)38-29(32(37)41)21-25-12-8-6-9-13-25)39-34(43)31(40-35(44)46-36(3,4)5)22-26-16-18-28(19-17-26)45-23-27-14-10-7-11-15-27/h6-19,24,29-31H,20-23H2,1-5H3,(H2,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeyLCFCLGOWZJKKAC-UHFFFAOYSA-N
XLogP4.45
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S,3R)-3-hydroxy-2-[[(2R)-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoate
CID 7073147
benzyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoate
CID 139553937
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
methyl (2S)-2-[[(2R)-5-amino-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(phenoxymethyl)phenyl]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
CID 124712585
tert-butyl (2R)-2-[[(2S)-4-methyl-2-(propan-2-ylamino)pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 57119633
tert-butyl N-[(2S,3S)-1-[[(2R)-4-amino-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 124719665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate (CID 3119488) is tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is CC(C)CC(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
The InChIKey is LCFCLGOWZJKKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c1-24(2)20-30(33(42)38-29(32(37)41)21-25-12-8-6-9-13-25)39-34(43)31(40-35(44)46-36(3,4)5)22-26-16-18-28(19-17-26)45-23-27-14-10-7-11-15-27/h6-19,24,29-31H,20-23H2,1-5H3,(H2,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate?
tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate has a molecular weight of 630.79 g/mol, XLogP of 4.45, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 3119488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).