(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C22H34N4O4S — CID 70101224

IUPAC(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)NC(CC(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H34N4O4S/c1-31(29,30)25-19(17-10-6-3-7-11-17)13-21(27)26-15-18(23)12-20(26)22(28)24-14-16-8-4-2-5-9-16/h3,6-7,10-11,16,18-20,25H,2,4-5,8-9,12-15,23H2,1H3,(H,24,28)/t18-,19?,20+/m1/s1
InChIKeyGOQGBDBBBAKNCB-ITIDOPETSA-N
MW450.61 g/mol
LogP1.29
Rot. Bonds8

About (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 70101224) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID70101224
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)NC(CC(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)c1ccccc1
InChIInChI=1S/C22H34N4O4S/c1-31(29,30)25-19(17-10-6-3-7-11-17)13-21(27)26-15-18(23)12-20(26)22(28)24-14-16-8-4-2-5-9-16/h3,6-7,10-11,16,18-20,25H,2,4-5,8-9,12-15,23H2,1H3,(H,24,28)/t18-,19?,20+/m1/s1
InChIKeyGOQGBDBBBAKNCB-ITIDOPETSA-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)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 70101228
1-[(2R)-2-amino-3,3-diphenylpropanoyl]-N-(cyclohexylmethyl)pyrrolidine-2-carboxamide
CID 10071533
(2S,4S)-4-amino-N-ethyl-1-(5-oxo-5-phenylpentanoyl)pyrrolidine-2-carboxamide
CID 56706337
(2S,4R)-4-amino-1-(cyclohexylmethyl)-N-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 86749455
N-[(1-carbamimidoylpiperidin-4-yl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 22867969
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(3S)-3-phenyl-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxamide
CID 10530662
(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 70745968
propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate
CID 162513761
(2S)-2-[(3S)-3-(methanesulfonamidomethyl)piperidin-1-yl]-2-phenylacetamide
CID 94446876
N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 10411396
N-[[1-(3-phenylbutanoyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073250
1-benzhydryl-3-(cyclohexylmethyl)urea
CID 108902827

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 70101224) is (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)NC(CC(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is GOQGBDBBBAKNCB-ITIDOPETSA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-31(29,30)25-19(17-10-6-3-7-11-17)13-21(27)26-15-18(23)12-20(26)22(28)24-14-16-8-4-2-5-9-16/h3,6-7,10-11,16,18-20,25H,2,4-5,8-9,12-15,23H2,1H3,(H,24,28)/t18-,19?,20+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[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,4R)-4-amino-N-(cyclohexylmethyl)-1-[3-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70101224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).