N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide

C30H41ClN6O5S — CID 123564969

IUPACN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN)C(CC(=O)N1CCC(N)C1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C30H41ClN6O5S/c1-20(30(40)37-12-5-8-27(37)29(39)34-17-23-14-24(31)10-9-22(23)16-32)26(15-28(38)36-13-11-25(33)18-36)35-43(41,42)19-21-6-3-2-4-7-21/h2-4,6-7,9-10,14,20,25-27,35H,5,8,11-13,15-19,32-33H2,1H3,(H,34,39)
InChIKeyDECGCTDQUCVOEL-UHFFFAOYSA-N
MW633.22 g/mol
LogP1.48
Rot. Bonds12

About N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide

N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide (PubChem CID 123564969) has the molecular formula C30H41ClN6O5S and a molecular weight of 633.22 g/mol. Its IUPAC name is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide
PubChem CID123564969
Molecular FormulaC30H41ClN6O5S
Molecular Weight633.22 g/mol
Exact Mass632.25
IUPAC NameN-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide
SMILESCC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN)C(CC(=O)N1CCC(N)C1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C30H41ClN6O5S/c1-20(30(40)37-12-5-8-27(37)29(39)34-17-23-14-24(31)10-9-22(23)16-32)26(15-28(38)36-13-11-25(33)18-36)35-43(41,42)19-21-6-3-2-4-7-21/h2-4,6-7,9-10,14,20,25-27,35H,5,8,11-13,15-19,32-33H2,1H3,(H,34,39)
InChIKeyDECGCTDQUCVOEL-UHFFFAOYSA-N
XLogP1.48
TPSA167.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.22
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide 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-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[4-(3-aminopyrrolidin-1-yl)-2-[1-(benzylsulfonylamino)ethyl]-4-oxobutanoyl]pyrrolidine-2-carboxamide
CID 123320559
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-[1-(benzylsulfonylamino)ethyl]-5-(3-hydroxypyrrolidin-1-yl)-5-oxopentanoyl]pyrrolidine-2-carboxamide
CID 123334412
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-3-oxopropanoyl]pyrrolidine-2-carboxamide
CID 70812548
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(benzylsulfonylamino)-4-morpholin-4-yl-4-oxobutanoyl]piperidine-2-carboxamide
CID 76554127
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide
CID 130458971
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
(2S)-1-[(Z)-4-[(1-acetylpiperidin-4-yl)methyl-methylamino]-2-(benzylsulfonylamino)-4-oxobut-2-enoyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]pyrrolidine-2-carboxamide
CID 130458918
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[2-(3-chlorophenyl)-2-hydroxyacetyl]pyrrolidine-2-carboxamide
CID 10137890
(2S)-N-[[2-(1-amino-2,2,2-trifluoroethyl)-5-chlorophenyl]methyl]-1-[(2S)-2-(benzylsulfamoylamino)-4-methylpentanoyl]pyrrolidine-2-carboxamide
CID 86764934

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide (CID 123564969) is N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide is CC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1CN)C(CC(=O)N1CCC(N)C1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DECGCTDQUCVOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN6O5S/c1-20(30(40)37-12-5-8-27(37)29(39)34-17-23-14-24(31)10-9-22(23)16-32)26(15-28(38)36-13-11-25(33)18-36)35-43(41,42)19-21-6-3-2-4-7-21/h2-4,6-7,9-10,14,20,25-27,35H,5,8,11-13,15-19,32-33H2,1H3,(H,34,39).
What are the key properties of N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide?
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 633.22 g/mol, XLogP of 1.48, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[5-(3-aminopyrrolidin-1-yl)-3-(benzylsulfonylamino)-2-methyl-5-oxopentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123564969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).