molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H50N4O7 — CID 145466501

About molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 145466501) has the molecular formula C27H50N4O7 and a molecular weight of 542.72 g/mol. Its IUPAC name is molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 145466501
• Molecular Formula: C27H50N4O7
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.37
• IUPAC Name: molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C1C[C@@H](C(=O)N[C@@H](CCC)C(OC)C(=O)NC2CC2)N(C(=O)C(NC(=O)O[C@H]2CCOC2)C(C)(C)C)C1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H44N4O7.3H2/c1-7-8-19(21(36-6)24(33)28-17-9-10-17)29-23(32)20-13-16(2)14-31(20)25(34)22(27(3,4)5)30-26(35)38-18-11-12-37-15-18;;;/h17-22H,2,7-15H2,1,3-6H3,(H,28,33)(H,29,32)(H,30,35);3*1H/t18-,19-,20-,21?,22?;;;/m0.../s1
• InChIKey: PUTNZHQCSKSFJE-JWILMUHGSA-N
• XLogP: 2.39
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 145466501) is molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C1C[C@@H](C(=O)N[C@@H](CCC)C(OC)C(=O)NC2CC2)N(C(=O)C(NC(=O)O[C@H]2CCOC2)C(C)(C)C)C1.[H][H].[H][H].[H][H].

What is the InChIKey of molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PUTNZHQCSKSFJE-JWILMUHGSA-N. The full InChI is InChI=1S/C27H44N4O7.3H2/c1-7-8-19(21(36-6)24(33)28-17-9-10-17)29-23(32)20-13-16(2)14-31(20)25(34)22(27(3,4)5)30-26(35)38-18-11-12-37-15-18;;;/h17-22H,2,7-15H2,1,3-6H3,(H,28,33)(H,29,32)(H,30,35);3*1H/t18-,19-,20-,21?,22?;;;/m0.../s1.

What are the key properties of molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 542.72 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;[(3S)-oxolan-3-yl] N-[1-[(2S)-2-[[(3S)-1-(cyclopropylamino)-2-methoxy-1-oxohexan-3-yl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 145466501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).