tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate

C25H38ClN3O5 — CID 70072034

IUPACtert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCCC(CC)C(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H38ClN3O5/c1-6-16(7-2)21(30)23(32)28-22(31)20-9-8-12-29(20)15-18-13-19(26)11-10-17(18)14-27-24(33)34-25(3,4)5/h10-11,13,16,20-21,30H,6-9,12,14-15H2,1-5H3,(H,27,33)(H,28,31,32)/t20-,21?/m0/s1
InChIKeyRLVBABVWCQLPBP-BGERDNNASA-N
MW496.05 g/mol
LogP3.77
Rot. Bonds9

About tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate (PubChem CID 70072034) has the molecular formula C25H38ClN3O5 and a molecular weight of 496.05 g/mol. Its IUPAC name is tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
PubChem CID70072034
Molecular FormulaC25H38ClN3O5
Molecular Weight496.05 g/mol
Exact Mass495.25
IUPAC Nametert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate
SMILESCCC(CC)C(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C25H38ClN3O5/c1-6-16(7-2)21(30)23(32)28-22(31)20-9-8-12-29(20)15-18-13-19(26)11-10-17(18)14-27-24(33)34-25(3,4)5/h10-11,13,16,20-21,30H,6-9,12,14-15H2,1-5H3,(H,27,33)(H,28,31,32)/t20-,21?/m0/s1
InChIKeyRLVBABVWCQLPBP-BGERDNNASA-N
XLogP3.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.05
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine-2-carboxylate
CID 115537654
(2S)-1-[[2-(2-aminoethyl)-5-chlorophenyl]methyl]-N-[(2R)-2-hydroxy-2-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 70070113
2-[2-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4-(trifluoromethyl)pyrrole-1-carboxylic acid
CID 118482736
(2S)-1-[[2-(aminomethyl)-5-chlorophenyl]methyl]-N-(2-hydroxy-2,5-dimethylhex-3-ynoyl)pyrrolidine-2-carboxamide
CID 70072156
(2S)-N-[(2R)-2-amino-2-cyclohexylacetyl]-1-[[2-(2-amino-3,3-difluoropropyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
CID 70071835
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 70072555
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
9H-fluoren-9-ylmethyl 2-[1-[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 144574172
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
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
[1-[3-[[5-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]thiomorpholin-4-yl]-3,3-dimethyl-1-oxobutan-2-yl] acetate
CID 123823598

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate (CID 70072034) is tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate is CCC(CC)C(O)C(=O)NC(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
The InChIKey is RLVBABVWCQLPBP-BGERDNNASA-N. The full InChI is InChI=1S/C25H38ClN3O5/c1-6-16(7-2)21(30)23(32)28-22(31)20-9-8-12-29(20)15-18-13-19(26)11-10-17(18)14-27-24(33)34-25(3,4)5/h10-11,13,16,20-21,30H,6-9,12,14-15H2,1-5H3,(H,27,33)(H,28,31,32)/t20-,21?/m0/s1.
What are the key properties of tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-chloro-2-[[(2S)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate has a molecular weight of 496.05 g/mol, XLogP of 3.77, 9 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)-2-[(3-ethyl-2-hydroxypentanoyl)carbamoyl]pyrrolidin-1-yl]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 70072034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).