benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate

C43H45N5O6 — CID 71185621

IUPACbenzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C43H45N5O6/c1-3-53-37-21-17-31(18-22-37)24-39(47-40(49)36-19-11-30(2)12-20-36)42(51)48-38(25-35-10-7-23-44-26-35)41(50)45-27-32-13-15-33(16-14-32)28-46-43(52)54-29-34-8-5-4-6-9-34/h4-23,26,38-39H,3,24-25,27-29H2,1-2H3,(H,45,50)(H,46,52)(H,47,49)(H,48,51)/t38-,39+/m0/s1
InChIKeyCPSXZDDROHJFBQ-ZESVVUHVSA-N
MW727.86 g/mol
LogP5.60
Rot. Bonds17

About benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate

benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 71185621) has the molecular formula C43H45N5O6 and a molecular weight of 727.86 g/mol. Its IUPAC name is benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID71185621
Molecular FormulaC43H45N5O6
Molecular Weight727.86 g/mol
Exact Mass727.34
IUPAC Namebenzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)NCc2ccc(CNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C43H45N5O6/c1-3-53-37-21-17-31(18-22-37)24-39(47-40(49)36-19-11-30(2)12-20-36)42(51)48-38(25-35-10-7-23-44-26-35)41(50)45-27-32-13-15-33(16-14-32)28-46-43(52)54-29-34-8-5-4-6-9-34/h4-23,26,38-39H,3,24-25,27-29H2,1-2H3,(H,45,50)(H,46,52)(H,47,49)(H,48,51)/t38-,39+/m0/s1
InChIKeyCPSXZDDROHJFBQ-ZESVVUHVSA-N
XLogP5.60
TPSA147.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.86
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]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-[(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
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-methoxybenzamide
CID 71499401
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-fluorophenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 71186140
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185995
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
CID 71185964
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]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-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate (CID 71185621) is benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]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-[(4-methylbenzoyl)amino]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-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate is CCOc1ccc(C[C@@H](NC(=O)c2ccc(C)cc2)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-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is CPSXZDDROHJFBQ-ZESVVUHVSA-N. The full InChI is InChI=1S/C43H45N5O6/c1-3-53-37-21-17-31(18-22-37)24-39(47-40(49)36-19-11-30(2)12-20-36)42(51)48-38(25-35-10-7-23-44-26-35)41(50)45-27-32-13-15-33(16-14-32)28-46-43(52)54-29-34-8-5-4-6-9-34/h4-23,26,38-39H,3,24-25,27-29H2,1-2H3,(H,45,50)(H,46,52)(H,47,49)(H,48,51)/t38-,39+/m0/s1.
What are the key properties of benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate?
benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 727.86 g/mol, XLogP of 5.60, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[[(2S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 71185621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).