(2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide

C24H38N4O2 — CID 90285937

IUPAC(2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide
SMILESCC[C@H](C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)CCc1ccccc1
InChIInChI=1S/C24H38N4O2/c1-3-18(2)17-26-23(30)21(16-20-12-8-5-9-13-20)27-24(25)28-22(29)15-14-19-10-6-4-7-11-19/h4,6-7,10-11,18,20-21H,3,5,8-9,12-17H2,1-2H3,(H,26,30)(H3,25,27,28,29)/t18-,21+/m0/s1
InChIKeyURIQVGKDJXYPQK-GHTZIAJQSA-N
MW414.59 g/mol
LogP3.55
Rot. Bonds10

About (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide

(2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide (PubChem CID 90285937) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide
PubChem CID90285937
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name(2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide
SMILESCC[C@H](C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)CCc1ccccc1
InChIInChI=1S/C24H38N4O2/c1-3-18(2)17-26-23(30)21(16-20-12-8-5-9-13-20)27-24(25)28-22(29)15-14-19-10-6-4-7-11-19/h4,6-7,10-11,18,20-21H,3,5,8-9,12-17H2,1-2H3,(H,26,30)(H3,25,27,28,29)/t18-,21+/m0/s1
InChIKeyURIQVGKDJXYPQK-GHTZIAJQSA-N
XLogP3.55
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
The IUPAC name of (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide (CID 90285937) is (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide is CC[C@H](C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)CCc1ccccc1.
What is the InChIKey of (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
The InChIKey is URIQVGKDJXYPQK-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-3-18(2)17-26-23(30)21(16-20-12-8-5-9-13-20)27-24(25)28-22(29)15-14-19-10-6-4-7-11-19/h4,6-7,10-11,18,20-21H,3,5,8-9,12-17H2,1-2H3,(H,26,30)(H3,25,27,28,29)/t18-,21+/m0/s1.
What are the key properties of (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
(2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide has a molecular weight of 414.59 g/mol, XLogP of 3.55, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-(3-phenylpropanoylamino)methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide is sourced from PubChem (CID 90285937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).