N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide

C25H37N7O2 — CID 67003841

IUPACN-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)N[C@H](C(=O)N1CCCC1c1nnnn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H37N7O2/c1-3-20(26-2)24(33)27-22(19-13-8-5-9-14-19)25(34)31-16-10-15-21(31)23-28-29-30-32(23)17-18-11-6-4-7-12-18/h4,6-7,11-12,19-22,26H,3,5,8-10,13-17H2,1-2H3,(H,27,33)/t20?,21?,22-/m0/s1
InChIKeyWUKHYVZDBZHHDK-HRTMPFAESA-N
MW467.62 g/mol
LogP2.45
Rot. Bonds9

About N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide

N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide (PubChem CID 67003841) has the molecular formula C25H37N7O2 and a molecular weight of 467.62 g/mol. Its IUPAC name is N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide.

Molecular Properties

Compound NameN-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
PubChem CID67003841
Molecular FormulaC25H37N7O2
Molecular Weight467.62 g/mol
Exact Mass467.30
IUPAC NameN-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
SMILESCCC(NC)C(=O)N[C@H](C(=O)N1CCCC1c1nnnn1Cc1ccccc1)C1CCCCC1
InChIInChI=1S/C25H37N7O2/c1-3-20(26-2)24(33)27-22(19-13-8-5-9-14-19)25(34)31-16-10-15-21(31)23-28-29-30-32(23)17-18-11-6-4-7-12-18/h4,6-7,11-12,19-22,26H,3,5,8-10,13-17H2,1-2H3,(H,27,33)/t20?,21?,22-/m0/s1
InChIKeyWUKHYVZDBZHHDK-HRTMPFAESA-N
XLogP2.45
TPSA105.04 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 ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S)-N-[2-[(3aR,8aS)-8-oxo-7-(2-phenylethyl)-3,3a,4,5,6,8a-hexahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 143118348
(2S)-N-[(1S)-2-[(3aS,6aS)-6-oxo-5-(2-phenylethyl)-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 11634152
(2S)-N-[(1S)-2-[(3aS,6aS)-5-(2,3-dihydro-1H-inden-2-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide
CID 59788084
ethyl 2-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-cyclohexylacetyl]piperidin-2-yl]-5-benzyl-1,3-thiazole-4-carboxylate
CID 166816852
N-[1-cyclohexyl-2-oxo-2-[2-(5-phenyl-5,6,7,8-tetrahydroquinolin-3-yl)pyrrolidin-1-yl]ethyl]-2-(methylamino)propanamide
CID 66889836
N-[1-cyclohexyl-2-oxo-2-[2-[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]pyrrolidin-1-yl]ethyl]-2-methylbutanamide
CID 58111985
(2S)-N-[(1S)-2-[(2S)-2-(3-benzoylphenyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684332
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 59787975
(2S)-N-[(1S)-2-[(2S)-2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11684438
N-[2-[2-(4-benzoyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 73061087
N-[1-cyclohexyl-2-[(2S)-2-[3-(N-methylanilino)phenyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 174565743

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The IUPAC name of N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide (CID 67003841) is N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide.
What is the SMILES notation for N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The canonical SMILES for N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide is CCC(NC)C(=O)N[C@H](C(=O)N1CCCC1c1nnnn1Cc1ccccc1)C1CCCCC1.
What is the InChIKey of N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
The InChIKey is WUKHYVZDBZHHDK-HRTMPFAESA-N. The full InChI is InChI=1S/C25H37N7O2/c1-3-20(26-2)24(33)27-22(19-13-8-5-9-14-19)25(34)31-16-10-15-21(31)23-28-29-30-32(23)17-18-11-6-4-7-12-18/h4,6-7,11-12,19-22,26H,3,5,8-10,13-17H2,1-2H3,(H,27,33)/t20?,21?,22-/m0/s1.
What are the key properties of N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide?
N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide has a molecular weight of 467.62 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[2-(1-benzyltetrazol-5-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)butanamide is sourced from PubChem (CID 67003841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).