2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

C20H33N3O6S — CID 70385900

IUPAC2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCC(=O)NC1CCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C20H33N3O6S/c1-3-29-18(26)15(11-30-12-16(24)22-14-7-4-5-8-14)23-10-6-9-20(23,19(27)28)17(25)13(2)21/h13-15H,3-12,21H2,1-2H3,(H,22,24)(H,27,28)/t13?,15-,20?/m0/s1
InChIKeyRBOKBPRGDLBTEJ-LXDLAPCHSA-N
MW443.57 g/mol
LogP0.55
Rot. Bonds11

About 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid

2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 70385900) has the molecular formula C20H33N3O6S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID70385900
Molecular FormulaC20H33N3O6S
Molecular Weight443.57 g/mol
Exact Mass443.21
IUPAC Name2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@H](CSCC(=O)NC1CCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N
InChIInChI=1S/C20H33N3O6S/c1-3-29-18(26)15(11-30-12-16(24)22-14-7-4-5-8-14)23-10-6-9-20(23,19(27)28)17(25)13(2)21/h13-15H,3-12,21H2,1-2H3,(H,22,24)(H,27,28)/t13?,15-,20?/m0/s1
InChIKeyRBOKBPRGDLBTEJ-LXDLAPCHSA-N
XLogP0.55
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid (CID 70385900) is 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is CCOC(=O)[C@H](CSCC(=O)NC1CCCC1)N1CCCC1(C(=O)O)C(=O)C(C)N.
What is the InChIKey of 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is RBOKBPRGDLBTEJ-LXDLAPCHSA-N. The full InChI is InChI=1S/C20H33N3O6S/c1-3-29-18(26)15(11-30-12-16(24)22-14-7-4-5-8-14)23-10-6-9-20(23,19(27)28)17(25)13(2)21/h13-15H,3-12,21H2,1-2H3,(H,22,24)(H,27,28)/t13?,15-,20?/m0/s1.
What are the key properties of 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid?
2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 0.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopropanoyl)-1-[(2R)-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1-ethoxy-1-oxopropan-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70385900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).