[2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate

C41H63N5O7 — CID 143105144

About [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate

[2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 143105144) has the molecular formula C41H63N5O7 and a molecular weight of 737.98 g/mol. Its IUPAC name is [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 143105144
• Molecular Formula: C41H63N5O7
• Molecular Weight: 737.98 g/mol
• Exact Mass: 737.47
• IUPAC Name: [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C#CCCC(NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)C1C(=C)C1C(COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C
• InChI: InChI=1S/C41H63N5O7/c1-11-14-18-29(33(47)37(50)43-22-12-2)44-36(49)32-27(25(4)5)19-23-46(32)38(51)34(41(10)20-16-15-17-21-41)45-35(48)31-26(6)30(31)28(40(7,8)9)24-53-39(52)42-13-3/h1,12,25,27-32,34H,2,6,13-24H2,3-5,7-10H3,(H,42,52)(H,43,50)(H,44,49)(H,45,48)/t27-,28?,29?,30?,31?,32?,34?/m1/s1
• InChIKey: LNJLWZCQHPDRLO-UFMFGLOISA-N
• XLogP: 4.29
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate (CID 143105144) is [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate is C#CCCC(NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)C1C(=C)C1C(COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1)C(=O)C(=O)NCC=C.

What is the InChIKey of [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is LNJLWZCQHPDRLO-UFMFGLOISA-N. The full InChI is InChI=1S/C41H63N5O7/c1-11-14-18-29(33(47)37(50)43-22-12-2)44-36(49)32-27(25(4)5)19-23-46(32)38(51)34(41(10)20-16-15-17-21-41)45-35(48)31-26(6)30(31)28(40(7,8)9)24-53-39(52)42-13-3/h1,12,25,27-32,34H,2,6,13-24H2,3-5,7-10H3,(H,42,52)(H,43,50)(H,44,49)(H,45,48)/t27-,28?,29?,30?,31?,32?,34?/m1/s1.

What are the key properties of [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate?

[2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 737.98 g/mol, XLogP of 4.29, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoyl]-3-methylidenecyclopropyl]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 143105144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).