methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate

C31H51N5O7 — CID 143361486

About methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate

methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 143361486) has the molecular formula C31H51N5O7 and a molecular weight of 605.78 g/mol. Its IUPAC name is methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• PubChem CID: 143361486
• Molecular Formula: C31H51N5O7
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.38
• IUPAC Name: methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• SMILES: CC[C@H]1CN(C(=O)[C@@H](NC(=O)NC2(C(=O)OC)CCCCC2)C(C)(C)C)[C@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)[C@H]1CC
• InChI: InChI=1S/C31H51N5O7/c1-7-19-17-36(22(20(19)8-2)26(39)33-21(16-18-12-13-18)23(37)25(32)38)27(40)24(30(3,4)5)34-29(42)35-31(28(41)43-6)14-10-9-11-15-31/h18-22,24H,7-17H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t19-,20-,21?,22-,24+/m0/s1
• InChIKey: GQFFWOINLBEKGB-ILEFGNDRSA-N
• XLogP: 2.18
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (CID 143361486) is methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is CC[C@H]1CN(C(=O)[C@@H](NC(=O)NC2(C(=O)OC)CCCCC2)C(C)(C)C)[C@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)[C@H]1CC.

What is the InChIKey of methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The InChIKey is GQFFWOINLBEKGB-ILEFGNDRSA-N. The full InChI is InChI=1S/C31H51N5O7/c1-7-19-17-36(22(20(19)8-2)26(39)33-21(16-18-12-13-18)23(37)25(32)38)27(40)24(30(3,4)5)34-29(42)35-31(28(41)43-6)14-10-9-11-15-31/h18-22,24H,7-17H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t19-,20-,21?,22-,24+/m0/s1.

What are the key properties of methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 605.78 g/mol, XLogP of 2.18, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[[(2S)-1-[(2S,3S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3,4-diethylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 143361486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).