N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide

C28H31N3O5 — CID 147612074

IUPACN-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NC3CC3)C[C@H]2C2CC2)c1
InChIInChI=1S/C28H31N3O5/c1-36-21-9-5-8-19(15-21)25(33)31-28(16-22(28)18-10-11-18)27(35)30-23(14-17-6-3-2-4-7-17)24(32)26(34)29-20-12-13-20/h2-9,15,18,20,22-23H,10-14,16H2,1H3,(H,29,34)(H,30,35)(H,31,33)/t22-,23-,28+/m0/s1
InChIKeyGCEUIXUGTQHFCS-UXWDXCIHSA-N
MW489.57 g/mol
LogP2.17
Rot. Bonds11

About N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide

N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide (PubChem CID 147612074) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide
PubChem CID147612074
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC NameN-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NC3CC3)C[C@H]2C2CC2)c1
InChIInChI=1S/C28H31N3O5/c1-36-21-9-5-8-19(15-21)25(33)31-28(16-22(28)18-10-11-18)27(35)30-23(14-17-6-3-2-4-7-17)24(32)26(34)29-20-12-13-20/h2-9,15,18,20,22-23H,10-14,16H2,1H3,(H,29,34)(H,30,35)(H,31,33)/t22-,23-,28+/m0/s1
InChIKeyGCEUIXUGTQHFCS-UXWDXCIHSA-N
XLogP2.17
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide with MolForge

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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
N-cyclopropyl-3-methoxybenzamide
CID 900156
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
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methoxybenzamide
CID 163610340
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
N-[(2S)-3-cyclopropyl-1-[[3-hydroxy-4-(methoxyamino)-4-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-3-methoxybenzamide
CID 146222534
methyl 3-[[(2S)-3-cyclopropyl-2-[(3-methoxybenzoyl)amino]propanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222503
N-[(2R)-4-(cyclopropylamino)-1-(4-methoxyphenyl)-3,4-dioxobutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 67238372
1-amino-N-[4-(methoxyamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-propan-2-ylcyclopropane-1-carboxamide
CID 145030515
N-[1-(hydroxymethyl)cyclopropyl]-3-methoxybenzamide
CID 115764584

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide?
The IUPAC name of N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide (CID 147612074) is N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide?
The canonical SMILES for N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@]2(C(=O)N[C@@H](Cc3ccccc3)C(=O)C(=O)NC3CC3)C[C@H]2C2CC2)c1.
What is the InChIKey of N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide?
The InChIKey is GCEUIXUGTQHFCS-UXWDXCIHSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-36-21-9-5-8-19(15-21)25(33)31-28(16-22(28)18-10-11-18)27(35)30-23(14-17-6-3-2-4-7-17)24(32)26(34)29-20-12-13-20/h2-9,15,18,20,22-23H,10-14,16H2,1H3,(H,29,34)(H,30,35)(H,31,33)/t22-,23-,28+/m0/s1.
What are the key properties of N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide?
N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide has a molecular weight of 489.57 g/mol, XLogP of 2.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-cyclopropyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-phenylbutan-2-yl]carbamoyl]cyclopropyl]-3-methoxybenzamide is sourced from PubChem (CID 147612074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).