(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide

C31H45ClN6O5S — CID 130458971

IUPAC(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCC(O)N1CCC(N)CC1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H45ClN6O5S/c32-25-12-11-23(19-33)24(18-25)20-35-30(40)28-9-5-15-38(28)31(41)27(36-44(42,43)21-22-6-2-1-3-7-22)8-4-10-29(39)37-16-13-26(34)14-17-37/h1-3,6-7,11-12,18,26-29,36,39H,4-5,8-10,13-17,19-21,33-34H2,(H,35,40)/t27-,28+,29?/m1/s1
InChIKeyKKYQPBYDOBSVIW-PEIRWHMSSA-N
MW649.26 g/mol
LogP1.81
Rot. Bonds14

About (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide (PubChem CID 130458971) has the molecular formula C31H45ClN6O5S and a molecular weight of 649.26 g/mol. Its IUPAC name is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide
PubChem CID130458971
Molecular FormulaC31H45ClN6O5S
Molecular Weight649.26 g/mol
Exact Mass648.29
IUPAC Name(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide
SMILESNCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCC(O)N1CCC(N)CC1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H45ClN6O5S/c32-25-12-11-23(19-33)24(18-25)20-35-30(40)28-9-5-15-38(28)31(41)27(36-44(42,43)21-22-6-2-1-3-7-22)8-4-10-29(39)37-16-13-26(34)14-17-37/h1-3,6-7,11-12,18,26-29,36,39H,4-5,8-10,13-17,19-21,33-34H2,(H,35,40)/t27-,28+,29?/m1/s1
InChIKeyKKYQPBYDOBSVIW-PEIRWHMSSA-N
XLogP1.81
TPSA171.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.26
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide (CID 130458971) is (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide is NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCC(O)N1CCC(N)CC1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide?
The InChIKey is KKYQPBYDOBSVIW-PEIRWHMSSA-N. The full InChI is InChI=1S/C31H45ClN6O5S/c32-25-12-11-23(19-33)24(18-25)20-35-30(40)28-9-5-15-38(28)31(41)27(36-44(42,43)21-22-6-2-1-3-7-22)8-4-10-29(39)37-16-13-26(34)14-17-37/h1-3,6-7,11-12,18,26-29,36,39H,4-5,8-10,13-17,19-21,33-34H2,(H,35,40)/t27-,28+,29?/m1/s1.
What are the key properties of (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 649.26 g/mol, XLogP of 1.81, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-[(2R)-6-(4-aminopiperidin-1-yl)-2-(benzylsulfonylamino)-6-hydroxyhexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 130458971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).