(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide

C25H37NO4 — CID 160803909

IUPAC(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide
SMILESCC(C)CCC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C25H37NO4/c1-16(2)8-13-24(29)22(14-17(3)4)26-25(30)21-15-20(21)23(28)7-5-6-18-9-11-19(27)12-10-18/h9-12,16-17,20-22,27H,5-8,13-15H2,1-4H3,(H,26,30)/t20-,21?,22-/m0/s1
InChIKeyWAUWOGUAOARQIN-NHNZYLEHSA-N
MW415.57 g/mol
LogP4.46
Rot. Bonds13

About (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide

(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide (PubChem CID 160803909) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide
PubChem CID160803909
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide
SMILESCC(C)CCC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)CCCc1ccc(O)cc1
InChIInChI=1S/C25H37NO4/c1-16(2)8-13-24(29)22(14-17(3)4)26-25(30)21-15-20(21)23(28)7-5-6-18-9-11-19(27)12-10-18/h9-12,16-17,20-22,27H,5-8,13-15H2,1-4H3,(H,26,30)/t20-,21?,22-/m0/s1
InChIKeyWAUWOGUAOARQIN-NHNZYLEHSA-N
XLogP4.46
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

3-[4-(4-hydroxyphenyl)butanoyl]-N-[(4S)-2-methyl-5-oxo-8-piperidin-1-yloctan-4-yl]oxirane-2-carboxamide
CID 161118994
(2S)-2-N-[2-(4-hydroxyphenyl)ethyl]-1-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]cyclopropane-1,2-dicarboxamide
CID 90047899
(3S)-3-N-[2-(4-hydroxyphenyl)ethyl]-2-N-[(2S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]oxirane-2,3-dicarboxamide
CID 59763547
(3S)-2-N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]-3-N-[2-(4-hydroxyphenyl)ethyl]oxirane-2,3-dicarboxamide
CID 59763595
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
3-(4-hydroxyphenyl)-N-(4-methylpentyl)propanamide
CID 143274718
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CID 156638477
4-(4-methylpentyl)phenol;phenol
CID 174866001
trans-ethyl (1S,2S)-2-[[(2R)-1-benzylsulfanyl-6-(4-methoxyphenyl)-3-oxohexan-2-yl]carbamoyl]cyclopropane-1-carboxylate
CID 153161039
(2S)-N,4-dimethyl-2-(4-phenylbutanoylamino)pentanamide
CID 71457400
N-(2,6-dimethyl-3-oxoheptan-4-yl)-4-phenylbutanamide
CID 169190270
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide?
The IUPAC name of (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide (CID 160803909) is (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide is CC(C)CCC(=O)[C@H](CC(C)C)NC(=O)C1C[C@@H]1C(=O)CCCc1ccc(O)cc1.
What is the InChIKey of (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide?
The InChIKey is WAUWOGUAOARQIN-NHNZYLEHSA-N. The full InChI is InChI=1S/C25H37NO4/c1-16(2)8-13-24(29)22(14-17(3)4)26-25(30)21-15-20(21)23(28)7-5-6-18-9-11-19(27)12-10-18/h9-12,16-17,20-22,27H,5-8,13-15H2,1-4H3,(H,26,30)/t20-,21?,22-/m0/s1.
What are the key properties of (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide?
(2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide has a molecular weight of 415.57 g/mol, XLogP of 4.46, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-2,8-dimethyl-5-oxononan-4-yl]-2-[4-(4-hydroxyphenyl)butanoyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 160803909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).