(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide

C26H36N2O — CID 126634358

IUPAC(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide
SMILESCCC[C@@H](C)[C@@H](CC(=O)NC1CC1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36N2O/c1-4-11-20(2)25(18-26(29)27-24-16-17-24)28(19-22-12-7-5-8-13-22)21(3)23-14-9-6-10-15-23/h5-10,12-15,20-21,24-25H,4,11,16-19H2,1-3H3,(H,27,29)/t20-,21+,25-/m1/s1
InChIKeyCCBMKYNOXMAVKL-TYBLODHISA-N
MW392.59 g/mol
LogP5.72
Rot. Bonds11

About (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide

(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide (PubChem CID 126634358) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide.

Molecular Properties

Compound Name(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide
PubChem CID126634358
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide
SMILESCCC[C@@H](C)[C@@H](CC(=O)NC1CC1)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H36N2O/c1-4-11-20(2)25(18-26(29)27-24-16-17-24)28(19-22-12-7-5-8-13-22)21(3)23-14-9-6-10-15-23/h5-10,12-15,20-21,24-25H,4,11,16-19H2,1-3H3,(H,27,29)/t20-,21+,25-/m1/s1
InChIKeyCCBMKYNOXMAVKL-TYBLODHISA-N
XLogP5.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-cyclopropyl-3-(dibenzylamino)hexanamide
CID 123555855
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
benzyl N-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamate
CID 71168695
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
2-[acetyl(1-phenylethyl)amino]-N-cyclopropylacetamide
CID 113161940
(3S,5R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-5-methyloctanoic acid
CID 68953635
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
2-amino-N-[4-[benzyl(propan-2-yl)amino]cyclohexyl]acetamide
CID 66564020
(3S)-N-cyclopentyl-3-phenylbutanamide
CID 697485
N-cyclopropyl-2-phenylacetamide
CID 5175687
dimethyl (3R,7R)-3,7-bis[benzyl-[(1R)-1-phenylethyl]amino]nonanedioate
CID 11365677
N-cyclopropyl-3-methylhexanamide
CID 155359047

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide?
The IUPAC name of (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide (CID 126634358) is (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide.
What is the SMILES notation for (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide?
The canonical SMILES for (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide is CCC[C@@H](C)[C@@H](CC(=O)NC1CC1)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide?
The InChIKey is CCBMKYNOXMAVKL-TYBLODHISA-N. The full InChI is InChI=1S/C26H36N2O/c1-4-11-20(2)25(18-26(29)27-24-16-17-24)28(19-22-12-7-5-8-13-22)21(3)23-14-9-6-10-15-23/h5-10,12-15,20-21,24-25H,4,11,16-19H2,1-3H3,(H,27,29)/t20-,21+,25-/m1/s1.
What are the key properties of (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide?
(3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide has a molecular weight of 392.59 g/mol, XLogP of 5.72, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-N-cyclopropyl-4-methylheptanamide is sourced from PubChem (CID 126634358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).