(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid

C25H25ClN4O5 — CID 69440994

IUPAC(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc2c(Cl)c[nH]c2c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C25H25ClN4O5/c26-19-14-27-21-13-15(4-9-18(19)21)24(34)29-20(10-11-23(32)33)25(35)28-16-5-7-17(8-6-16)30-12-2-1-3-22(30)31/h4-9,13-14,20,27H,1-3,10-12H2,(H,28,35)(H,29,34)(H,32,33)/t20-/m0/s1
InChIKeyTWRJMOMOXNKLBP-FQEVSTJZSA-N
MW496.95 g/mol
LogP3.94
Rot. Bonds8

About (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid

(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid (PubChem CID 69440994) has the molecular formula C25H25ClN4O5 and a molecular weight of 496.95 g/mol. Its IUPAC name is (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid
PubChem CID69440994
Molecular FormulaC25H25ClN4O5
Molecular Weight496.95 g/mol
Exact Mass496.15
IUPAC Name(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid
SMILESO=C(O)CC[C@H](NC(=O)c1ccc2c(Cl)c[nH]c2c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C25H25ClN4O5/c26-19-14-27-21-13-15(4-9-18(19)21)24(34)29-20(10-11-23(32)33)25(35)28-16-5-7-17(8-6-16)30-12-2-1-3-22(30)31/h4-9,13-14,20,27H,1-3,10-12H2,(H,28,35)(H,29,34)(H,32,33)/t20-/m0/s1
InChIKeyTWRJMOMOXNKLBP-FQEVSTJZSA-N
XLogP3.94
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid with MolForge

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Related Compounds

3-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
CID 11641494
3-chloro-N-[3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]piperidin-4-yl]-1H-indole-6-carboxamide
CID 11598427
N-[4-methylsulfanyl-1-oxo-1-[4-(2-oxopyrrolidin-1-yl)anilino]butan-2-yl]benzamide
CID 18271840
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanediamide
CID 69437433
4-(2-oxopyrrolidin-1-yl)-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)hexan-2-yl]benzamide
CID 60622222
3-chloro-N-[4-(2-oxopiperidin-1-yl)phenyl]benzamide
CID 7687271
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 69439819
4-[(5-chlorothiophene-2-carbonyl)amino]-5-oxo-5-[4-(3-oxomorpholin-4-yl)anilino]pentanoic acid
CID 68885043
N-(4-chlorophenyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 36678322
3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide
CID 162120711
N-[2-benzyl-3-(4-chloroanilino)-3-oxopropyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 10435661
N-[4-(4-chloroanilino)-4-oxo-1-phenylbutan-2-yl]-4-(2-oxopiperidin-1-yl)benzamide
CID 69441854

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid?
The IUPAC name of (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid (CID 69440994) is (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid.
What is the SMILES notation for (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid?
The canonical SMILES for (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid is O=C(O)CC[C@H](NC(=O)c1ccc2c(Cl)c[nH]c2c1)C(=O)Nc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid?
The InChIKey is TWRJMOMOXNKLBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25ClN4O5/c26-19-14-27-21-13-15(4-9-18(19)21)24(34)29-20(10-11-23(32)33)25(35)28-16-5-7-17(8-6-16)30-12-2-1-3-22(30)31/h4-9,13-14,20,27H,1-3,10-12H2,(H,28,35)(H,29,34)(H,32,33)/t20-/m0/s1.
What are the key properties of (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid?
(4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid has a molecular weight of 496.95 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(3-chloro-1H-indole-6-carbonyl)amino]-5-oxo-5-[4-(2-oxopiperidin-1-yl)anilino]pentanoic acid is sourced from PubChem (CID 69440994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).