(2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide

C28H31N7O2 — CID 40586663

IUPAC(2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cnc2ccccc2c1
InChIInChI=1S/C28H31N7O2/c1-3-25(28(37)30-22-9-5-6-10-22)35(23-16-21-8-4-7-11-24(21)29-17-23)26(36)18-34-32-27(31-33-34)20-14-12-19(2)13-15-20/h4,7-8,11-17,22,25H,3,5-6,9-10,18H2,1-2H3,(H,30,37)/t25-/m0/s1
InChIKeyHMVNDLCLGBDNJT-VWLOTQADSA-N
MW497.60 g/mol
LogP4.07
Rot. Bonds8

About (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide

(2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide (PubChem CID 40586663) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide
PubChem CID40586663
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name(2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide
SMILESCC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cnc2ccccc2c1
InChIInChI=1S/C28H31N7O2/c1-3-25(28(37)30-22-9-5-6-10-22)35(23-16-21-8-4-7-11-24(21)29-17-23)26(36)18-34-32-27(31-33-34)20-14-12-19(2)13-15-20/h4,7-8,11-17,22,25H,3,5-6,9-10,18H2,1-2H3,(H,30,37)/t25-/m0/s1
InChIKeyHMVNDLCLGBDNJT-VWLOTQADSA-N
XLogP4.07
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-4-methylanilino)butanamide
CID 1153766
(2S)-N-cyclopentyl-2-(3-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446231
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)pentanamide
CID 40620489
(2R)-N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]anilino)-4-methylpentanamide
CID 40592877
N-cyclohexyl-2-(3,5-dimethyl-N-[2-(5-phenyltetrazol-2-yl)acetyl]anilino)-2-pyridin-2-ylacetamide
CID 3181617
N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]-N-phenylacetamide
CID 4588687
N-cyclopentyl-2-(N-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-3-methylanilino)propanamide
CID 23741250
N-cyclopentyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methylanilino)-2-(furan-2-yl)acetamide
CID 3688712
(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(1-methylpyrrol-2-yl)acetamide
CID 40614957
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)propanamide
CID 25446251
N-cyclopentyl-2-(4-fluoro-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
CID 3180504
2-(4-chloro-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-N-cyclopentylpentanamide
CID 3180024

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide (CID 40586663) is (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide is CC[C@@H](C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)c1cnc2ccccc2c1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
The InChIKey is HMVNDLCLGBDNJT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-3-25(28(37)30-22-9-5-6-10-22)35(23-16-21-8-4-7-11-24(21)29-17-23)26(36)18-34-32-27(31-33-34)20-14-12-19(2)13-15-20/h4,7-8,11-17,22,25H,3,5-6,9-10,18H2,1-2H3,(H,30,37)/t25-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide?
(2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide has a molecular weight of 497.60 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]-quinolin-3-ylamino]butanamide is sourced from PubChem (CID 40586663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).