(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide

C29H34ClN5O6S — CID 166455934

IUPAC(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1csc(Cl)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H34ClN5O6S/c1-31-28(40)22(36)5-4-20(32-26(38)19-12-23(30)42-14-19)27(39)33-21-3-2-6-35(29(21)41)13-24(37)34-25-17-8-15-7-16(10-17)11-18(25)9-15/h2-3,6,12,14-18,20,25H,4-5,7-11,13H2,1H3,(H,31,40)(H,32,38)(H,33,39)(H,34,37)/t15?,16?,17?,18?,20-,25?/m0/s1
InChIKeySJJXATULNPTFQV-SVILIYSKSA-N
MW616.14 g/mol
LogP2.34
Rot. Bonds11

About (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide

(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide (PubChem CID 166455934) has the molecular formula C29H34ClN5O6S and a molecular weight of 616.14 g/mol. Its IUPAC name is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide.

Molecular Properties

Compound Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide
PubChem CID166455934
Molecular FormulaC29H34ClN5O6S
Molecular Weight616.14 g/mol
Exact Mass615.19
IUPAC Name(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1csc(Cl)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C29H34ClN5O6S/c1-31-28(40)22(36)5-4-20(32-26(38)19-12-23(30)42-14-19)27(39)33-21-3-2-6-35(29(21)41)13-24(37)34-25-17-8-15-7-16(10-17)11-18(25)9-15/h2-3,6,12,14-18,20,25H,4-5,7-11,13H2,1H3,(H,31,40)(H,32,38)(H,33,39)(H,34,37)/t15?,16?,17?,18?,20-,25?/m0/s1
InChIKeySJJXATULNPTFQV-SVILIYSKSA-N
XLogP2.34
TPSA155.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.14
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The IUPAC name of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide (CID 166455934) is (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide.
What is the SMILES notation for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The canonical SMILES for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1csc(Cl)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
The InChIKey is SJJXATULNPTFQV-SVILIYSKSA-N. The full InChI is InChI=1S/C29H34ClN5O6S/c1-31-28(40)22(36)5-4-20(32-26(38)19-12-23(30)42-14-19)27(39)33-21-3-2-6-35(29(21)41)13-24(37)34-25-17-8-15-7-16(10-17)11-18(25)9-15/h2-3,6,12,14-18,20,25H,4-5,7-11,13H2,1H3,(H,31,40)(H,32,38)(H,33,39)(H,34,37)/t15?,16?,17?,18?,20-,25?/m0/s1.
What are the key properties of (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide?
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide has a molecular weight of 616.14 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(5-chlorothiophene-3-carbonyl)amino]-N'-methyl-5-oxohexanediamide is sourced from PubChem (CID 166455934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).