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

C40H47N5O7 — CID 90302113

IUPACbenzyl 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
SMILESCCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C40H47N5O7/c1-5-50-33-19-17-28(18-20-33)22-35(45-39(49)52-40(2,3)4)37(47)44-34(23-32-12-9-21-41-24-32)36(46)42-25-29-13-15-30(16-14-29)26-43-38(48)51-27-31-10-7-6-8-11-31/h6-21,24,34-35H,5,22-23,25-27H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t34-,35+/m0/s1
InChIKeyPEPXZDVCLQERLQ-OIDHKYIRSA-N
MW709.84 g/mol
LogP5.39
Rot. Bonds16

About 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

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 (PubChem CID 90302113) has the molecular formula C40H47N5O7 and a molecular weight of 709.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID90302113
Molecular FormulaC40H47N5O7
Molecular Weight709.84 g/mol
Exact Mass709.35
IUPAC Namebenzyl 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
SMILESCCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C40H47N5O7/c1-5-50-33-19-17-28(18-20-33)22-35(45-39(49)52-40(2,3)4)37(47)44-34(23-32-12-9-21-41-24-32)36(46)42-25-29-13-15-30(16-14-29)26-43-38(48)51-27-31-10-7-6-8-11-31/h6-21,24,34-35H,5,22-23,25-27H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t34-,35+/m0/s1
InChIKeyPEPXZDVCLQERLQ-OIDHKYIRSA-N
XLogP5.39
TPSA156.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[(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
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
tert-butyl N-[(2S)-1-oxo-3-(4-phenylmethoxyphenyl)-1-(pyridin-4-ylmethylamino)propan-2-yl]carbamate
CID 70068071
benzyl N-[1-[[(2S)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]propan-2-yl]carbamate
CID 90301490
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
CID 90302139
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
(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-[(2R)-3-(4-ethoxyphenyl)-1-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]carbamate
CID 71185588
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185995
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is PEPXZDVCLQERLQ-OIDHKYIRSA-N. The full InChI is InChI=1S/C40H47N5O7/c1-5-50-33-19-17-28(18-20-33)22-35(45-39(49)52-40(2,3)4)37(47)44-34(23-32-12-9-21-41-24-32)36(46)42-25-29-13-15-30(16-14-29)26-43-38(48)51-27-31-10-7-6-8-11-31/h6-21,24,34-35H,5,22-23,25-27H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)(H,45,49)/t34-,35+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 709.84 g/mol, XLogP of 5.39, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90302113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).