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

C20H38N4O4S2 — CID 70022634

IUPAC(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCSC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1
InChIInChI=1S/C20H38N4O4S2/c1-5-29-20(2,3)17(23-30(4,27)28)19(26)24-13-15(21)11-16(24)18(25)22-12-14-9-7-6-8-10-14/h14-17,23H,5-13,21H2,1-4H3,(H,22,25)/t15-,16+,17+/m1/s1
InChIKeyUBDMPJZAGFLANJ-IKGGRYGDSA-N
MW462.68 g/mol
LogP1.06
Rot. Bonds9

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

(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 70022634) has the molecular formula C20H38N4O4S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID70022634
Molecular FormulaC20H38N4O4S2
Molecular Weight462.68 g/mol
Exact Mass462.23
IUPAC Name(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCCSC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1
InChIInChI=1S/C20H38N4O4S2/c1-5-29-20(2,3)17(23-30(4,27)28)19(26)24-13-15(21)11-16(24)18(25)22-12-14-9-7-6-8-10-14/h14-17,23H,5-13,21H2,1-4H3,(H,22,25)/t15-,16+,17+/m1/s1
InChIKeyUBDMPJZAGFLANJ-IKGGRYGDSA-N
XLogP1.06
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 70022634) is (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide is CCSC(C)(C)[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](N)C[C@H]1C(=O)NCC1CCCCC1.
What is the InChIKey of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is UBDMPJZAGFLANJ-IKGGRYGDSA-N. The full InChI is InChI=1S/C20H38N4O4S2/c1-5-29-20(2,3)17(23-30(4,27)28)19(26)24-13-15(21)11-16(24)18(25)22-12-14-9-7-6-8-10-14/h14-17,23H,5-13,21H2,1-4H3,(H,22,25)/t15-,16+,17+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 462.68 g/mol, XLogP of 1.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-(cyclohexylmethyl)-1-[(2S)-3-ethylsulfanyl-2-(methanesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70022634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).