(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C22H34N4O4S — CID 70101228

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C22H34N4O4S/c1-31(29,30)25-19(17-6-3-2-4-7-17)14-21(27)26-13-5-8-20(26)22(28)24-15-16-9-11-18(23)12-10-16/h2-4,6-7,16,18-20,25H,5,8-15,23H2,1H3,(H,24,28)/t16?,18?,19-,20-/m0/s1
InChIKeyDKBVVTOPFSHUSW-QUDVFMAMSA-N
MW450.61 g/mol
LogP1.29
Rot. Bonds8

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 70101228) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID70101228
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1
InChIInChI=1S/C22H34N4O4S/c1-31(29,30)25-19(17-6-3-2-4-7-17)14-21(27)26-13-5-8-20(26)22(28)24-15-16-9-11-18(23)12-10-16/h2-4,6-7,16,18-20,25H,5,8-15,23H2,1H3,(H,24,28)/t16?,18?,19-,20-/m0/s1
InChIKeyDKBVVTOPFSHUSW-QUDVFMAMSA-N
XLogP1.29
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.61
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 70101224
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide
CID 10530662
N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10411396
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
1-(3-amino-3-phenylpropanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953494
(2S)-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]-N-[[1-(N'-propanoylcarbamimidoyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 67747875
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
(2S)-N-[[1-[(hydroxyhydrazinylidene)methyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 67768813
1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]-N-(2-piperidin-4-ylethyl)pyrrolidine-2-carboxamide
CID 142642008
(2S)-N-[[1-[N'-(2,2-dimethylpropanoyl)carbamimidoyl]piperidin-4-yl]methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 67747946
N-benzyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170418185
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(methanesulfonamido)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 59922003

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 70101228) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is DKBVVTOPFSHUSW-QUDVFMAMSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-31(29,30)25-19(17-6-3-2-4-7-17)14-21(27)26-13-5-8-20(26)22(28)24-15-16-9-11-18(23)12-10-16/h2-4,6-7,16,18-20,25H,5,8-15,23H2,1H3,(H,24,28)/t16?,18?,19-,20-/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70101228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).