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

C22H34N4O4S — CID 10789732

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIInChI=1S/C22H34N4O4S/c1-31(29,30)25-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)24-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,25H,5,8-15,23H2,1H3,(H,24,27)/t17?,18?,19-,20+/m1/s1
InChIKeyTYBPIMZYFLVGGN-TUNPWDSISA-N
MW450.61 g/mol
LogP0.77
Rot. Bonds8

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

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10789732) has the molecular formula C22H34N4O4S and a molecular weight of 450.61 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
PubChem CID10789732
Molecular FormulaC22H34N4O4S
Molecular Weight450.61 g/mol
Exact Mass450.23
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1
InChIInChI=1S/C22H34N4O4S/c1-31(29,30)25-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)24-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,25H,5,8-15,23H2,1H3,(H,24,27)/t17?,18?,19-,20+/m1/s1
InChIKeyTYBPIMZYFLVGGN-TUNPWDSISA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 10789732) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
The InChIKey is TYBPIMZYFLVGGN-TUNPWDSISA-N. The full InChI is InChI=1S/C22H34N4O4S/c1-31(29,30)25-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)24-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,25H,5,8-15,23H2,1H3,(H,24,27)/t17?,18?,19-,20+/m1/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 450.61 g/mol, XLogP of 0.77, 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-[(2R)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10789732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).