[2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate

C29H50N4O5 — CID 143361766

About [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate

[2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate (PubChem CID 143361766) has the molecular formula C29H50N4O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate.

Molecular Properties

• Compound Name: [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate
• PubChem CID: 143361766
• Molecular Formula: C29H50N4O5
• Molecular Weight: 534.74 g/mol
• Exact Mass: 534.38
• IUPAC Name: [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate
• SMILES: CC[C@H]1CCN(C(=O)C(NC(=O)NC(COC(=O)NCC2CC2)C(C)(C)C)C2(C)CCCCC2)C1C(C)=O
• InChI: InChI=1S/C29H50N4O5/c1-7-21-13-16-33(23(21)19(2)34)25(35)24(29(6)14-9-8-10-15-29)32-26(36)31-22(28(3,4)5)18-38-27(37)30-17-20-11-12-20/h20-24H,7-18H2,1-6H3,(H,30,37)(H2,31,32,36)/t21-,22?,23?,24?/m0/s1
• InChIKey: QISYLGSWUKRDKD-FYVJUVMJSA-N
• XLogP: 4.39
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.74
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

The IUPAC name of [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate (CID 143361766) is [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate.

What is the SMILES notation for [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

The canonical SMILES for [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate is CC[C@H]1CCN(C(=O)C(NC(=O)NC(COC(=O)NCC2CC2)C(C)(C)C)C2(C)CCCCC2)C1C(C)=O.

What is the InChIKey of [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

The InChIKey is QISYLGSWUKRDKD-FYVJUVMJSA-N. The full InChI is InChI=1S/C29H50N4O5/c1-7-21-13-16-33(23(21)19(2)34)25(35)24(29(6)14-9-8-10-15-29)32-26(36)31-22(28(3,4)5)18-38-27(37)30-17-20-11-12-20/h20-24H,7-18H2,1-6H3,(H,30,37)(H2,31,32,36)/t21-,22?,23?,24?/m0/s1.

What are the key properties of [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate?

[2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate has a molecular weight of 534.74 g/mol, XLogP of 4.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[(3S)-2-acetyl-3-ethylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 143361766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).