tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid

C23H28ClN5O4 — CID 118482702

IUPACtert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ncccn1)C(=O)O
InChIInChI=1S/C23H28ClN5O4/c1-23(2,3)29(22(32)33)14-15-7-8-17(24)12-16(15)13-27-20(30)18-6-4-11-28(18)21(31)19-25-9-5-10-26-19/h5,7-10,12,18H,4,6,11,13-14H2,1-3H3,(H,27,30)(H,32,33)/t18-/m0/s1
InChIKeyVZIWJXGXEKYGHT-SFHVURJKSA-N
MW473.96 g/mol
LogP3.33
Rot. Bonds6

About tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid

tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid (PubChem CID 118482702) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
PubChem CID118482702
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Nametert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ncccn1)C(=O)O
InChIInChI=1S/C23H28ClN5O4/c1-23(2,3)29(22(32)33)14-15-7-8-17(24)12-16(15)13-27-20(30)18-6-4-11-28(18)21(31)19-25-9-5-10-26-19/h5,7-10,12,18H,4,6,11,13-14H2,1-3H3,(H,27,30)(H,32,33)/t18-/m0/s1
InChIKeyVZIWJXGXEKYGHT-SFHVURJKSA-N
XLogP3.33
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid with MolForge

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Related Compounds

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741
tert-butyl-[[4-chloro-2-[[[(2S)-1-(5,5-dihydroxy-4,6-dihydroindene-4-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
CID 118482776
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[(2,4-dichlorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17431239
(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide
CID 118491017
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxypropanoyl]pyrrolidine-2-carboxamide
CID 10297623
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
1-(2,2-dimethylpropanoyl)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 55609235
1-acetyl-N-[(5-chloro-2-methylphenyl)methyl]piperidine-2-carboxamide
CID 119044208
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[1-(hydroxymethyl)-4-pyridin-3-ylpyrrole-2-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 118491012

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid (CID 118482702) is tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)c1ncccn1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?
The InChIKey is VZIWJXGXEKYGHT-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-23(2,3)29(22(32)33)14-15-7-8-17(24)12-16(15)13-27-20(30)18-6-4-11-28(18)21(31)19-25-9-5-10-26-19/h5,7-10,12,18H,4,6,11,13-14H2,1-3H3,(H,27,30)(H,32,33)/t18-/m0/s1.
What are the key properties of tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid?
tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid has a molecular weight of 473.96 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 118482702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).