tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

C31H33ClN4O5 — CID 11342200

IUPACtert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cnccc21
InChIInChI=1S/C31H33ClN4O5/c1-30(2,3)41-29(39)35-16-19-10-11-21(32)15-20(19)17-34-27(37)26-9-6-14-36(26)28(38)31(40)24-8-5-4-7-22(24)23-18-33-13-12-25(23)31/h4-5,7-8,10-13,15,18,26,40H,6,9,14,16-17H2,1-3H3,(H,34,37)(H,35,39)/t26-,31+/m0/s1
InChIKeyKPFXHANWSKRFJY-SUYBVONHSA-N
MW577.08 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 11342200) has the molecular formula C31H33ClN4O5 and a molecular weight of 577.08 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID11342200
Molecular FormulaC31H33ClN4O5
Molecular Weight577.08 g/mol
Exact Mass576.21
IUPAC Nametert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cnccc21
InChIInChI=1S/C31H33ClN4O5/c1-30(2,3)41-29(39)35-16-19-10-11-21(32)15-20(19)17-34-27(37)26-9-6-14-36(26)28(38)31(40)24-8-5-4-7-22(24)23-18-33-13-12-25(23)31/h4-5,7-8,10-13,15,18,26,40H,6,9,14,16-17H2,1-3H3,(H,34,37)(H,35,39)/t26-,31+/m0/s1
InChIKeyKPFXHANWSKRFJY-SUYBVONHSA-N
XLogP4.28
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59908982
(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 12021268
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
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 118482736
9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 144574172
(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide
CID 118491017
(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 70072555
tert-butyl (2S)-2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl-[(2R)-2-methylpyrrolidine-1-carbonyl]carbamoyl]-3-phenylpyrrolidine-1-carboxylate
CID 90876757
tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
CID 118482702
tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
CID 70072034
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 11342200) is tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@]1(O)c2ccccc2-c2cnccc21.
What is the InChIKey of tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is KPFXHANWSKRFJY-SUYBVONHSA-N. The full InChI is InChI=1S/C31H33ClN4O5/c1-30(2,3)41-29(39)35-16-19-10-11-21(32)15-20(19)17-34-27(37)26-9-6-14-36(26)28(38)31(40)24-8-5-4-7-22(24)23-18-33-13-12-25(23)31/h4-5,7-8,10-13,15,18,26,40H,6,9,14,16-17H2,1-3H3,(H,34,37)(H,35,39)/t26-,31+/m0/s1.
What are the key properties of tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 577.08 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 11342200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).