(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide

C21H33N3O — CID 66567247

IUPAC(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NC1CCC(N(Cc2ccccc2)C2CC2)CC1
InChIInChI=1S/C21H33N3O/c1-15(2)20(22)21(25)23-17-8-10-18(11-9-17)24(19-12-13-19)14-16-6-4-3-5-7-16/h3-7,15,17-20H,8-14,22H2,1-2H3,(H,23,25)/t17?,18?,20-/m0/s1
InChIKeyJGEKEQILVNKWPR-QLOJAFMTSA-N
MW343.51 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide

(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide (PubChem CID 66567247) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
PubChem CID66567247
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)NC1CCC(N(Cc2ccccc2)C2CC2)CC1
InChIInChI=1S/C21H33N3O/c1-15(2)20(22)21(25)23-17-8-10-18(11-9-17)24(19-12-13-19)14-16-6-4-3-5-7-16/h3-7,15,17-20H,8-14,22H2,1-2H3,(H,23,25)/t17?,18?,20-/m0/s1
InChIKeyJGEKEQILVNKWPR-QLOJAFMTSA-N
XLogP3.06
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554320
(2S)-2-amino-N-[(1R,2R)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554322
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
CID 96554298
2-amino-N-[4-[benzyl(propan-2-yl)amino]cyclohexyl]acetamide
CID 66564020
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
2-amino-N-[(2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 121226052
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(propan-2-yl)amino]cyclohexyl]-3-methylbutanamide
CID 96552117
benzyl N-[4-[(2-amino-3-methylbutanoyl)-methylamino]cyclohexyl]carbamate
CID 77143795
2-amino-1-[3-[benzyl(cyclopropyl)amino]pyrrolidin-1-yl]propan-1-one
CID 77144157
2-amino-N-[4-[benzyl(ethyl)amino]cyclohexyl]acetamide
CID 66567128
(2S)-2-amino-N-(4-methylcyclohexyl)-4-phenylbutanamide
CID 104983814
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide (CID 66567247) is (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)NC1CCC(N(Cc2ccccc2)C2CC2)CC1.
What is the InChIKey of (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is JGEKEQILVNKWPR-QLOJAFMTSA-N. The full InChI is InChI=1S/C21H33N3O/c1-15(2)20(22)21(25)23-17-8-10-18(11-9-17)24(19-12-13-19)14-16-6-4-3-5-7-16/h3-7,15,17-20H,8-14,22H2,1-2H3,(H,23,25)/t17?,18?,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
(2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide has a molecular weight of 343.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 66567247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).