tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate

C27H36N4O7 — CID 7073096

IUPACtert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C27H36N4O7/c1-17(32)23(24(28)34)31-25(35)21(30-22(33)15-29-26(36)38-27(2,3)4)14-18-10-12-20(13-11-18)37-16-19-8-6-5-7-9-19/h5-13,17,21,23,32H,14-16H2,1-4H3,(H2,28,34)(H,29,36)(H,30,33)(H,31,35)/t17-,21+,23+/m0/s1
InChIKeyQEKXMODXZICJEL-AMHTUMDSSA-N
MW528.61 g/mol
LogP1.17
Rot. Bonds12

About tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 7073096) has the molecular formula C27H36N4O7 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID7073096
Molecular FormulaC27H36N4O7
Molecular Weight528.61 g/mol
Exact Mass528.26
IUPAC Nametert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
SMILESC[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C27H36N4O7/c1-17(32)23(24(28)34)31-25(35)21(30-22(33)15-29-26(36)38-27(2,3)4)14-18-10-12-20(13-11-18)37-16-19-8-6-5-7-9-19/h5-13,17,21,23,32H,14-16H2,1-4H3,(H2,28,34)(H,29,36)(H,30,33)(H,31,35)/t17-,21+,23+/m0/s1
InChIKeyQEKXMODXZICJEL-AMHTUMDSSA-N
XLogP1.17
TPSA169.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[(2S)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 124715992
tert-butyl N-[2-[[1-amino-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate
CID 3131259
ethyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 3691843
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
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
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
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
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838
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
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
benzyl 2-[[(2R)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]acetate
CID 12854305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate (CID 7073096) is tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate is C[C@H](O)[C@@H](NC(=O)[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is QEKXMODXZICJEL-AMHTUMDSSA-N. The full InChI is InChI=1S/C27H36N4O7/c1-17(32)23(24(28)34)31-25(35)21(30-22(33)15-29-26(36)38-27(2,3)4)14-18-10-12-20(13-11-18)37-16-19-8-6-5-7-9-19/h5-13,17,21,23,32H,14-16H2,1-4H3,(H2,28,34)(H,29,36)(H,30,33)(H,31,35)/t17-,21+,23+/m0/s1.
What are the key properties of tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 528.61 g/mol, XLogP of 1.17, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(2R)-1-[[(2R,3S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 7073096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).