(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide

C20H29N3O3S — CID 71534810

IUPAC(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
SMILESCC1=CC=C(C=C1)NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2
InChIInChI=1S/C20H29N3O3S/c1-14-9-11-15(12-10-14)21-19(25)17(6-3-2-4-13-27)23-20(26)16-7-5-8-18(24)22-16/h9-12,16-17,27H,2-8,13H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyPVOSRCQGYUSIRG-IRXDYDNUSA-N
MW391.50 g/mol
LogP2.40
Rot. Bonds9

About (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide

(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide (PubChem CID 71534810) has the molecular formula C20H29N3O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
PubChem CID71534810
Molecular FormulaC20H29N3O3S
Molecular Weight391.50 g/mol
Exact Mass391.19
IUPAC Name(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
SMILESCC1=CC=C(C=C1)NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2
InChIInChI=1S/C20H29N3O3S/c1-14-9-11-15(12-10-14)21-19(25)17(6-3-2-4-13-27)23-20(26)16-7-5-8-18(24)22-16/h9-12,16-17,27H,2-8,13H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1
InChIKeyPVOSRCQGYUSIRG-IRXDYDNUSA-N
XLogP2.40
TPSA88.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity507

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide with MolForge

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Related Compounds

N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635
4-dimethylamino-N-(5-(2-mercaptoacetylamino)pentyl)benzamide
CID 11267278
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide
CID 71534812
(3S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
CID 71537931
(3R)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-2-oxopiperidine-3-carboxamide
CID 118721625
Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-
CID 100007
Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-3-oxo-1-isoquinolinyl)phenyl)-
CID 3041426
N-(Trifluoroacetyl)-L-Phenylalanyl-N-[4-(Trifluoromethyl)phenyl]-L-Alaninamide
CID 5497044
(2S)-N-[(2S)-1-anilino-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 101884982
(2S)-N-[(2S)-1-(3-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 118721860
Me-D-Pyr-Nle(MeSH)-NHPh(3-Me)
CID 118721862
N-(4-(3,5-dioxopiperazine-1-carbonyl)phenyl)acetamide
CID 920066

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide (CID 71534810) is (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide is CC1=CC=C(C=C1)NC(=O)[C@H](CCCCCS)NC(=O)[C@@H]2CCCC(=O)N2.
What is the InChIKey of (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
The InChIKey is PVOSRCQGYUSIRG-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-14-9-11-15(12-10-14)21-19(25)17(6-3-2-4-13-27)23-20(26)16-7-5-8-18(24)22-16/h9-12,16-17,27H,2-8,13H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide?
(2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(4-methylanilino)-1-oxo-7-sulfanylheptan-2-yl]-6-oxopiperidine-2-carboxamide is sourced from PubChem (CID 71534810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).