[2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C36H62N6O7 — CID 143351222

About [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 143351222) has the molecular formula C36H62N6O7 and a molecular weight of 690.93 g/mol. Its IUPAC name is [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 143351222
• Molecular Formula: C36H62N6O7
• Molecular Weight: 690.93 g/mol
• Exact Mass: 690.47
• IUPAC Name: [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C36H62N6O7/c1-9-12-18-26(30(43)32(45)38-20-10-2)39-31(44)29-25(23(4)5)19-21-42(29)33(46)28(24-16-14-13-15-17-24)41-34(47)40-27(36(6,7)8)22-49-35(48)37-11-3/h10,23-29H,2,9,11-22H2,1,3-8H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27?,28?,29?/m1/s1
• InChIKey: OXZXJCZRXWUWSN-NAQJEQBCSA-N
• XLogP: 3.81
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.93
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 143351222) is [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)C1CCCCC1.

What is the InChIKey of [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is OXZXJCZRXWUWSN-NAQJEQBCSA-N. The full InChI is InChI=1S/C36H62N6O7/c1-9-12-18-26(30(43)32(45)38-20-10-2)39-31(44)29-25(23(4)5)19-21-42(29)33(46)28(24-16-14-13-15-17-24)41-34(47)40-27(36(6,7)8)22-49-35(48)37-11-3/h10,23-29H,2,9,11-22H2,1,3-8H3,(H,37,48)(H,38,45)(H,39,44)(H2,40,41,47)/t25-,26?,27?,28?,29?/m1/s1.

What are the key properties of [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 690.93 g/mol, XLogP of 3.81, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-cyclohexyl-2-[(3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 143351222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).