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

C23H36N4O2 — CID 118576348

IUPAC(2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide
SMILESCC[C@H](C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccccc1
InChIInChI=1S/C23H36N4O2/c1-3-17(2)16-25-22(29)20(14-18-10-6-4-7-11-18)26-23(24)27-21(28)15-19-12-8-5-9-13-19/h5,8-9,12-13,17-18,20H,3-4,6-7,10-11,14-16H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t17-,20+/m0/s1
InChIKeyBNJOGGBLKJJBQW-FXAWDEMLSA-N
MW400.57 g/mol
LogP3.16
Rot. Bonds9

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

(2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide (PubChem CID 118576348) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide
PubChem CID118576348
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name(2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide
SMILESCC[C@H](C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccccc1
InChIInChI=1S/C23H36N4O2/c1-3-17(2)16-25-22(29)20(14-18-10-6-4-7-11-18)26-23(24)27-21(28)15-19-12-8-5-9-13-19/h5,8-9,12-13,17-18,20H,3-4,6-7,10-11,14-16H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t17-,20+/m0/s1
InChIKeyBNJOGGBLKJJBQW-FXAWDEMLSA-N
XLogP3.16
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.16
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-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
The IUPAC name of (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide (CID 118576348) is (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide.
What is the SMILES notation for (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
The canonical SMILES for (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide is CC[C@H](C)CNC(=O)[C@@H](CC1CCCCC1)/N=C(\N)NC(=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
The InChIKey is BNJOGGBLKJJBQW-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-17(2)16-25-22(29)20(14-18-10-6-4-7-11-18)26-23(24)27-21(28)15-19-12-8-5-9-13-19/h5,8-9,12-13,17-18,20H,3-4,6-7,10-11,14-16H2,1-2H3,(H,25,29)(H3,24,26,27,28)/t17-,20+/m0/s1.
What are the key properties of (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide?
(2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide has a molecular weight of 400.57 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[amino-[(2-phenylacetyl)amino]methylidene]amino]-3-cyclohexyl-N-[(2S)-2-methylbutyl]propanamide is sourced from PubChem (CID 118576348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).