(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide

C25H37N7O2 — CID 140535374

IUPAC(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
SMILESCCC(NC)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1nnn(Cc2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C25H37N7O2/c1-3-25(27-2,24(26)34)21(19-13-8-5-9-14-19)23(33)31-16-10-15-20(31)22-28-30-32(29-22)17-18-11-6-4-7-12-18/h4,6-7,11-12,19-21,27H,3,5,8-10,13-17H2,1-2H3,(H2,26,34)/t20-,21+,25?/m0/s1
InChIKeyUMBIMNSPFNHQOO-SXNCYPNXSA-N
MW467.62 g/mol
LogP2.43
Rot. Bonds9

About (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide

(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide (PubChem CID 140535374) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide.

Molecular Properties

Compound Name(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
PubChem CID140535374
Molecular FormulaC25H37N7O2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC Name(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
SMILESCCC(NC)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1nnn(Cc2ccccc2)n1)C1CCCCC1
InChIInChI=1S/C25H37N7O2/c1-3-25(27-2,24(26)34)21(19-13-8-5-9-14-19)23(33)31-16-10-15-20(31)22-28-30-32(29-22)17-18-11-6-4-7-12-18/h4,6-7,11-12,19-21,27H,3,5,8-10,13-17H2,1-2H3,(H2,26,34)/t20-,21+,25?/m0/s1
InChIKeyUMBIMNSPFNHQOO-SXNCYPNXSA-N
XLogP2.43
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.62
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529602
(3S)-4-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529617
2-(2-benzyltetrazol-5-yl)-2-cyclopentylacetic acid
CID 67232299
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-oxo-4-[(2S)-2-(3-phenoxyphenyl)pyrrolidin-1-yl]butanamide
CID 140535383
(3S)-3-cyclohexyl-2-methyl-2-(methylamino)-4-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-4-oxobutanamide
CID 140529601
N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 67003841
(2R)-N-[(1S)-2-[(2S)-2-(4-benzyl-1,3,5-triazin-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
CID 58515400
(3S)-3-cyclohexyl-4-[(2S)-2-[2-(2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560204
(2S)-N-[(2S)-1-[(2S)-2-(1-benzylimidazol-4-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 163529291
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 127782724
(3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
CID 140560194

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
The IUPAC name of (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide (CID 140535374) is (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide.
What is the SMILES notation for (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
The canonical SMILES for (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide is CCC(NC)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1nnn(Cc2ccccc2)n1)C1CCCCC1.
What is the InChIKey of (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
The InChIKey is UMBIMNSPFNHQOO-SXNCYPNXSA-N. The full InChI is InChI=1S/C25H37N7O2/c1-3-25(27-2,24(26)34)21(19-13-8-5-9-14-19)23(33)31-16-10-15-20(31)22-28-30-32(29-22)17-18-11-6-4-7-12-18/h4,6-7,11-12,19-21,27H,3,5,8-10,13-17H2,1-2H3,(H2,26,34)/t20-,21+,25?/m0/s1.
What are the key properties of (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide?
(3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide has a molecular weight of 467.62 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2S)-2-(2-benzyltetrazol-5-yl)pyrrolidin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 140535374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).