(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide

C20H29N3O3S — CID 118721862

IUPAC(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIInChI=1S/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
InChIKeyDTTIQSUWHKFPML-DLBZAZTESA-N
MW391.54 g/mol
LogP2.53
Rot. Bonds9

About (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 118721862) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID118721862
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1
InChIInChI=1S/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
InChIKeyDTTIQSUWHKFPML-DLBZAZTESA-N
XLogP2.53
TPSA78.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 118721862) is (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide is Cc1cccc(NC(=O)[C@H](CCCCCS)NC(=O)[C@H]2CCC(=O)N2C)c1.
What is the InChIKey of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is DTTIQSUWHKFPML-DLBZAZTESA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-7-6-8-15(13-14)21-19(25)16(9-4-3-5-12-27)22-20(26)17-10-11-18(24)23(17)2/h6-8,13,16-17,27H,3-5,9-12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1.
What are the key properties of (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 118721862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).