N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide

C27H35N3O5 — CID 146244506

IUPACN-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CC2CC2)C(=O)NC(CC2=CCCCC2)C(=O)C(=O)NC2CC2)c1
InChIInChI=1S/C27H35N3O5/c1-35-21-9-5-8-19(16-21)25(32)30-23(15-18-10-11-18)26(33)29-22(14-17-6-3-2-4-7-17)24(31)27(34)28-20-12-13-20/h5-6,8-9,16,18,20,22-23H,2-4,7,10-15H2,1H3,(H,28,34)(H,29,33)(H,30,32)/t22?,23-/m0/s1
InChIKeyNPOQDYOZAFUQQD-WCSIJFPASA-N
MW481.59 g/mol
LogP2.82
Rot. Bonds12

About N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide

N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide (PubChem CID 146244506) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide
PubChem CID146244506
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC NameN-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](CC2CC2)C(=O)NC(CC2=CCCCC2)C(=O)C(=O)NC2CC2)c1
InChIInChI=1S/C27H35N3O5/c1-35-21-9-5-8-19(16-21)25(32)30-23(15-18-10-11-18)26(33)29-22(14-17-6-3-2-4-7-17)24(31)27(34)28-20-12-13-20/h5-6,8-9,16,18,20,22-23H,2-4,7,10-15H2,1H3,(H,28,34)(H,29,33)(H,30,32)/t22?,23-/m0/s1
InChIKeyNPOQDYOZAFUQQD-WCSIJFPASA-N
XLogP2.82
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide with MolForge

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Launch Full Analysis

Related Compounds

N-[3-cyclopropyl-1-[[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222498
methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222503
N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222534
N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide
CID 147612074
N-cyclopropyl-3-methoxybenzamide
CID 900156
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882218
N-(2-amino-1-cyclohexylethyl)-3-methoxybenzamide;hydrochloride
CID 119591989
N-[(2S)-3-cyclohexyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]propan-2-yl]-3-(3-methoxyphenyl)benzamide
CID 11180766
methyl (2R)-2-[(3-aminobenzoyl)amino]-3-cyclohexylpropanoate
CID 91059874
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
CID 61123002

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide (CID 146244506) is N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](CC2CC2)C(=O)NC(CC2=CCCCC2)C(=O)C(=O)NC2CC2)c1.
What is the InChIKey of N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide?
The InChIKey is NPOQDYOZAFUQQD-WCSIJFPASA-N. The full InChI is InChI=1S/C27H35N3O5/c1-35-21-9-5-8-19(16-21)25(32)30-23(15-18-10-11-18)26(33)29-22(14-17-6-3-2-4-7-17)24(31)27(34)28-20-12-13-20/h5-6,8-9,16,18,20,22-23H,2-4,7,10-15H2,1H3,(H,28,34)(H,29,33)(H,30,32)/t22?,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide?
N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide has a molecular weight of 481.59 g/mol, XLogP of 2.82, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-(cyclohexen-1-yl)-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 146244506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).