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

C30H49N5O7 — CID 143363363

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

methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (PubChem CID 143363363) has the molecular formula C30H49N5O7 and a molecular weight of 591.75 g/mol. Its IUPAC name is methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• PubChem CID: 143363363
• Molecular Formula: C30H49N5O7
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.36
• IUPAC Name: methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1(NC(=O)N[C@H](C(=O)N2C[C@H](C(C)C)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C30H49N5O7/c1-17(2)19-15-21(25(38)32-20(14-18-10-11-18)22(36)24(31)37)35(16-19)26(39)23(29(3,4)5)33-28(41)34-30(27(40)42-6)12-8-7-9-13-30/h17-21,23H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,41)/t19-,20?,21+,23-/m1/s1
• InChIKey: KTNRQVWETAXZMW-ZGQDTVHISA-N
• XLogP: 1.79
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	1.79
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,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate?

The IUPAC name of methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate (CID 143363363) is methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)N[C@H](C(=O)N2C[C@H](C(C)C)C[C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1.

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

The InChIKey is KTNRQVWETAXZMW-ZGQDTVHISA-N. The full InChI is InChI=1S/C30H49N5O7/c1-17(2)19-15-21(25(38)32-20(14-18-10-11-18)22(36)24(31)37)35(16-19)26(39)23(29(3,4)5)33-28(41)34-30(27(40)42-6)12-8-7-9-13-30/h17-21,23H,7-16H2,1-6H3,(H2,31,37)(H,32,38)(H2,33,34,41)/t19-,20?,21+,23-/m1/s1.

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

methyl 1-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate has a molecular weight of 591.75 g/mol, XLogP of 1.79, 11 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,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 143363363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).