(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide

C21H33N3O — CID 96554320

IUPAC(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C1CC1
InChIInChI=1S/C21H33N3O/c1-15(2)20(22)21(25)23-18-10-6-7-11-19(18)24(17-12-13-17)14-16-8-4-3-5-9-16/h3-5,8-9,15,17-20H,6-7,10-14,22H2,1-2H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeySHIQZZNATFIIEU-AABGKKOBSA-N
MW343.51 g/mol
LogP3.06
Rot. Bonds7

About (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide

(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide (PubChem CID 96554320) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
PubChem CID96554320
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C1CC1
InChIInChI=1S/C21H33N3O/c1-15(2)20(22)21(25)23-18-10-6-7-11-19(18)24(17-12-13-17)14-16-8-4-3-5-9-16/h3-5,8-9,15,17-20H,6-7,10-14,22H2,1-2H3,(H,23,25)/t18-,19+,20+/m1/s1
InChIKeySHIQZZNATFIIEU-AABGKKOBSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide (CID 96554320) is (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(Cc1ccccc1)C1CC1.
What is the InChIKey of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is SHIQZZNATFIIEU-AABGKKOBSA-N. The full InChI is InChI=1S/C21H33N3O/c1-15(2)20(22)21(25)23-18-10-6-7-11-19(18)24(17-12-13-17)14-16-8-4-3-5-9-16/h3-5,8-9,15,17-20H,6-7,10-14,22H2,1-2H3,(H,23,25)/t18-,19+,20+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide?
(2S)-2-amino-N-[(1R,2S)-2-[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-[(1R,2S)-2-[benzyl(cyclopropyl)amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 96554320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).