(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

C25H38N2O4 — CID 87823722

IUPAC(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C(=O)C2CCCCC2)C(N)OCC2CCCCC2)cc1
InChIInChI=1S/C25H38N2O4/c1-30-21-14-12-18(13-15-21)16-27-25(29)22(23(28)20-10-6-3-7-11-20)24(26)31-17-19-8-4-2-5-9-19/h12-15,19-20,22,24H,2-11,16-17,26H2,1H3,(H,27,29)/t22-,24?/m0/s1
InChIKeyXGKNTEAYUISIBD-OWJIYDKWSA-N
MW430.59 g/mol
LogP3.96
Rot. Bonds10

About (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide

(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (PubChem CID 87823722) has the molecular formula C25H38N2O4 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
PubChem CID87823722
Molecular FormulaC25H38N2O4
Molecular Weight430.59 g/mol
Exact Mass430.28
IUPAC Name(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)[C@@H](C(=O)C2CCCCC2)C(N)OCC2CCCCC2)cc1
InChIInChI=1S/C25H38N2O4/c1-30-21-14-12-18(13-15-21)16-27-25(29)22(23(28)20-10-6-3-7-11-20)24(26)31-17-19-8-4-2-5-9-19/h12-15,19-20,22,24H,2-11,16-17,26H2,1H3,(H,27,29)/t22-,24?/m0/s1
InChIKeyXGKNTEAYUISIBD-OWJIYDKWSA-N
XLogP3.96
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide with MolForge

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Related Compounds

(3R)-3-amino-4-cyclohexyl-2-hydroxy-N-[(4-methoxyphenyl)methyl]butanamide
CID 15516889
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
4-amino-N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]cyclohexane-1-carboxamide
CID 87824026
2-(azepan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 42997740
(2R)-2-(azocan-1-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2539196
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
(2S)-2-amino-4-hydroxy-N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 142496432
(2R)-2-amino-3-cyclohexyl-2-(cyclohexylmethylsulfonylmethyl)-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide
CID 87823631
2-methylpropyl N-[(2R)-4-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87822836
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
3-amino-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 115161488

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The IUPAC name of (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide (CID 87823722) is (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide.
What is the SMILES notation for (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The canonical SMILES for (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is COc1ccc(CNC(=O)[C@@H](C(=O)C2CCCCC2)C(N)OCC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
The InChIKey is XGKNTEAYUISIBD-OWJIYDKWSA-N. The full InChI is InChI=1S/C25H38N2O4/c1-30-21-14-12-18(13-15-21)16-27-25(29)22(23(28)20-10-6-3-7-11-20)24(26)31-17-19-8-4-2-5-9-19/h12-15,19-20,22,24H,2-11,16-17,26H2,1H3,(H,27,29)/t22-,24?/m0/s1.
What are the key properties of (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide?
(2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide has a molecular weight of 430.59 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[amino(cyclohexylmethoxy)methyl]-3-cyclohexyl-N-[(4-methoxyphenyl)methyl]-3-oxopropanamide is sourced from PubChem (CID 87823722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).