[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid

C36H39N5O7 — CID 142719686

IUPAC[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
SMILESCCOc1ccc(C[C@@H](NC(=O)O)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H39N5O7/c1-2-47-30-16-14-25(15-17-30)19-32(41-35(44)45)34(43)40-31(20-29-9-6-18-37-21-29)33(42)38-22-26-10-12-27(13-11-26)23-39-36(46)48-24-28-7-4-3-5-8-28/h3-18,21,31-32,41H,2,19-20,22-24H2,1H3,(H,38,42)(H,39,46)(H,40,43)(H,44,45)/t31-,32+/m0/s1
InChIKeyMFAOFQGRYKASQT-AJQTZOPKSA-N
MW653.74 g/mol
LogP4.13
Rot. Bonds16

About [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid

[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid (PubChem CID 142719686) has the molecular formula C36H39N5O7 and a molecular weight of 653.74 g/mol. Its IUPAC name is [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
PubChem CID142719686
Molecular FormulaC36H39N5O7
Molecular Weight653.74 g/mol
Exact Mass653.28
IUPAC Name[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
SMILESCCOc1ccc(C[C@@H](NC(=O)O)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C36H39N5O7/c1-2-47-30-16-14-25(15-17-30)19-32(41-35(44)45)34(43)40-31(20-29-9-6-18-37-21-29)33(42)38-22-26-10-12-27(13-11-26)23-39-36(46)48-24-28-7-4-3-5-8-28/h3-18,21,31-32,41H,2,19-20,22-24H2,1H3,(H,38,42)(H,39,46)(H,40,43)(H,44,45)/t31-,32+/m0/s1
InChIKeyMFAOFQGRYKASQT-AJQTZOPKSA-N
XLogP4.13
TPSA167.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.74
LogP ≤ 54.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid with MolForge

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Related Compounds

benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185621
benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 90302113
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
CID 90302139
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-methylthiophene-2-carboxamide
CID 71499479
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185995
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
(3-chlorothiophen-2-yl) N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 118520140
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
CID 89350834
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,6-dichloropyridine-3-carboxamide
CID 71499475

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid?
The IUPAC name of [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid (CID 142719686) is [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid is CCOc1ccc(C[C@@H](NC(=O)O)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid?
The InChIKey is MFAOFQGRYKASQT-AJQTZOPKSA-N. The full InChI is InChI=1S/C36H39N5O7/c1-2-47-30-16-14-25(15-17-30)19-32(41-35(44)45)34(43)40-31(20-29-9-6-18-37-21-29)33(42)38-22-26-10-12-27(13-11-26)23-39-36(46)48-24-28-7-4-3-5-8-28/h3-18,21,31-32,41H,2,19-20,22-24H2,1H3,(H,38,42)(H,39,46)(H,40,43)(H,44,45)/t31-,32+/m0/s1.
What are the key properties of [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid?
[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid has a molecular weight of 653.74 g/mol, XLogP of 4.13, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 142719686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).