(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide

C23H35N3O3 — CID 162387399

IUPAC(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
SMILESNC(=O)C[C@@H](NC(=O)CCCC1CCCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H35N3O3/c24-21(27)17-20(23(29)25-16-15-19-11-6-3-7-12-19)26-22(28)14-8-13-18-9-4-1-2-5-10-18/h3,6-7,11-12,18,20H,1-2,4-5,8-10,13-17H2,(H2,24,27)(H,25,29)(H,26,28)/t20-/m1/s1
InChIKeyXRQXVGDEMGUYMF-HXUWFJFHSA-N
MW401.55 g/mol
LogP2.85
Rot. Bonds11

About (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide

(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide (PubChem CID 162387399) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide.

Molecular Properties

Compound Name(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
PubChem CID162387399
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide
SMILESNC(=O)C[C@@H](NC(=O)CCCC1CCCCCC1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H35N3O3/c24-21(27)17-20(23(29)25-16-15-19-11-6-3-7-12-19)26-22(28)14-8-13-18-9-4-1-2-5-10-18/h3,6-7,11-12,18,20H,1-2,4-5,8-10,13-17H2,(H2,24,27)(H,25,29)(H,26,28)/t20-/m1/s1
InChIKeyXRQXVGDEMGUYMF-HXUWFJFHSA-N
XLogP2.85
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-cyclohexylbutanoylamino)-N-[2-(4-hydroxyphenyl)ethyl]butanediamide
CID 162387199
(2S)-2-(octanoylamino)-N-(2-phenylethyl)butanediamide
CID 162387333
N'-[(2S)-3-cyclohexyl-1-(3-phenylpropylamino)-1-sulfanylidenepropan-2-yl]butanediamide
CID 20679164
(3S)-3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 57170787
4-cyclohexyl-N-[(2R)-1-hydrazinyl-1,4-dioxopentan-2-yl]butanamide
CID 162387943
(2R)-2-(octanoylamino)-N-(2-pyridin-3-ylethyl)butanediamide
CID 162387502
(2R)-2,5-diamino-N-[(2S)-4-cyclohexyl-1-oxo-1-(3-phenylpropylamino)butan-2-yl]pentanamide
CID 20662149
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(octanoylamino)butanediamide
CID 162387401
N-[(2S)-1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]cyclohexanecarboxamide
CID 7064689
N-[1-oxo-3-phenyl-1-(2-phenylethylamino)propan-2-yl]heptanamide
CID 42701600
2-(hexanoylamino)-4-methyl-N-(2-phenylethyl)pentanamide
CID 70967784
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide?
The IUPAC name of (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide (CID 162387399) is (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide.
What is the SMILES notation for (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide?
The canonical SMILES for (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide is NC(=O)C[C@@H](NC(=O)CCCC1CCCCCC1)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide?
The InChIKey is XRQXVGDEMGUYMF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H35N3O3/c24-21(27)17-20(23(29)25-16-15-19-11-6-3-7-12-19)26-22(28)14-8-13-18-9-4-1-2-5-10-18/h3,6-7,11-12,18,20H,1-2,4-5,8-10,13-17H2,(H2,24,27)(H,25,29)(H,26,28)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide?
(2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide has a molecular weight of 401.55 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cycloheptylbutanoylamino)-N-(2-phenylethyl)butanediamide is sourced from PubChem (CID 162387399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).