benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride

C24H28Cl2N4O3 — CID 89350834

IUPACbenzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cccnc1)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O3.2ClH/c25-22(13-21-7-4-12-26-14-21)23(29)27-15-18-8-10-19(11-9-18)16-28-24(30)31-17-20-5-2-1-3-6-20;;/h1-12,14,22H,13,15-17,25H2,(H,27,29)(H,28,30);2*1H/t22-;;/m0../s1
InChIKeyCNENCSZUJIZEAI-IKXQUJFKSA-N
MW491.42 g/mol
LogP3.54
Rot. Bonds9

About benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride

benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride (PubChem CID 89350834) has the molecular formula C24H28Cl2N4O3 and a molecular weight of 491.42 g/mol. Its IUPAC name is benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride.

Molecular Properties

Compound Namebenzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
PubChem CID89350834
Molecular FormulaC24H28Cl2N4O3
Molecular Weight491.42 g/mol
Exact Mass490.15
IUPAC Namebenzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cccnc1)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C24H26N4O3.2ClH/c25-22(13-21-7-4-12-26-14-21)23(29)27-15-18-8-10-19(11-9-18)16-28-24(30)31-17-20-5-2-1-3-6-20;;/h1-12,14,22H,13,15-17,25H2,(H,27,29)(H,28,30);2*1H/t22-;;/m0../s1
InChIKeyCNENCSZUJIZEAI-IKXQUJFKSA-N
XLogP3.54
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate
CID 71185995
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 61148036
3-amino-N-benzyl-2-hydroxy-4-pyridin-3-ylbutanamide;dihydrochloride
CID 162386460
[(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
hexane-2,5-dione;pyridin-3-ylmethyl N-[[4-[2-(2-aminophenyl)acetyl]phenyl]methyl]carbamate
CID 159196791
pyridin-3-ylmethyl N-[[4-[3-(2-aminoanilino)-2-methyl-3-oxopropyl]phenyl]methyl]carbamate
CID 142222178
2-amino-N-ethyl-3-pyridin-3-ylpropanamide
CID 129276971
2-amino-N-[[4-(ethoxymethyl)phenyl]methyl]-3-phenylpropanamide;hydrochloride
CID 119286541
benzyl N-[[4-[[(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]carbamate
CID 21035397
2-amino-N-(1,7-diphenylheptan-4-yl)-3-pyridin-3-ylpropanamide
CID 18727468
pyridin-3-ylmethyl N-[[4-(hydroxycarbamoyl)phenyl]methyl]carbamate
CID 10990261
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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride?
The IUPAC name of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride (CID 89350834) is benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride.
What is the SMILES notation for benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride?
The canonical SMILES for benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride is Cl.Cl.N[C@@H](Cc1cccnc1)C(=O)NCc1ccc(CNC(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride?
The InChIKey is CNENCSZUJIZEAI-IKXQUJFKSA-N. The full InChI is InChI=1S/C24H26N4O3.2ClH/c25-22(13-21-7-4-12-26-14-21)23(29)27-15-18-8-10-19(11-9-18)16-28-24(30)31-17-20-5-2-1-3-6-20;;/h1-12,14,22H,13,15-17,25H2,(H,27,29)(H,28,30);2*1H/t22-;;/m0../s1.
What are the key properties of benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride?
benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride has a molecular weight of 491.42 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]phenyl]methyl]carbamate;dihydrochloride is sourced from PubChem (CID 89350834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).