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

C32H44N6O10 — CID 124719665

IUPACtert-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
SMILESC[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C32H44N6O10/c1-18(40)26(38-31(46)48-32(2,3)4)30(45)36-23(15-25(33)41)28(43)37-24(16-39)29(44)35-22(27(34)42)14-19-10-12-21(13-11-19)47-17-20-8-6-5-7-9-20/h5-13,18,22-24,26,39-40H,14-17H2,1-4H3,(H2,33,41)(H2,34,42)(H,35,44)(H,36,45)(H,37,43)(H,38,46)/t18-,22+,23+,24+,26-/m0/s1
InChIKeyHRTZNWOMIISGRQ-SRSAIXOLSA-N
MW672.74 g/mol
LogP-1.11
Rot. Bonds17

About 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

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 (PubChem CID 124719665) has the molecular formula C32H44N6O10 and a molecular weight of 672.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID124719665
Molecular FormulaC32H44N6O10
Molecular Weight672.74 g/mol
Exact Mass672.31
IUPAC Nametert-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
SMILESC[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O
InChIInChI=1S/C32H44N6O10/c1-18(40)26(38-31(46)48-32(2,3)4)30(45)36-23(15-25(33)41)28(43)37-24(16-39)29(44)35-22(27(34)42)14-19-10-12-21(13-11-19)47-17-20-8-6-5-7-9-20/h5-13,18,22-24,26,39-40H,14-17H2,1-4H3,(H2,33,41)(H2,34,42)(H,35,44)(H,36,45)(H,37,43)(H,38,46)/t18-,22+,23+,24+,26-/m0/s1
InChIKeyHRTZNWOMIISGRQ-SRSAIXOLSA-N
XLogP-1.11
TPSA261.50 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.74
LogP ≤ 5-1.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14278785
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
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
benzyl 5-amino-4-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanoyl]amino]-5-oxopentanoate
CID 46499338
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
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
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
benzyl 4-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 5322360
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(N)=O.
What is the InChIKey of 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?
The InChIKey is HRTZNWOMIISGRQ-SRSAIXOLSA-N. The full InChI is InChI=1S/C32H44N6O10/c1-18(40)26(38-31(46)48-32(2,3)4)30(45)36-23(15-25(33)41)28(43)37-24(16-39)29(44)35-22(27(34)42)14-19-10-12-21(13-11-19)47-17-20-8-6-5-7-9-20/h5-13,18,22-24,26,39-40H,14-17H2,1-4H3,(H2,33,41)(H2,34,42)(H,35,44)(H,36,45)(H,37,43)(H,38,46)/t18-,22+,23+,24+,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 672.74 g/mol, XLogP of -1.11, 17 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124719665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).