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

C37H64N6O7 — CID 143355193

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

[(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 143355193) has the molecular formula C37H64N6O7 and a molecular weight of 704.95 g/mol. Its IUPAC name is [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 143355193
• Molecular Formula: C37H64N6O7
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.48
• IUPAC Name: [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)N[C@H](COC(=O)NCC)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C37H64N6O7/c1-10-13-17-26(29(44)32(46)39-21-11-2)40-31(45)28-25(24(4)5)18-22-43(28)33(47)30(37(9)19-15-14-16-20-37)42-34(48)41-27(36(6,7)8)23-50-35(49)38-12-3/h11,24-28,30H,2,10,12-23H2,1,3-9H3,(H,38,49)(H,39,46)(H,40,45)(H2,41,42,48)/t25-,26?,27-,28+,30?/m1/s1
• InChIKey: LAMMEMQZZKNSKZ-YSJZESJNSA-N
• XLogP: 4.20
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	4.20
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 [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 143355193) is [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

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

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

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

The InChIKey is LAMMEMQZZKNSKZ-YSJZESJNSA-N. The full InChI is InChI=1S/C37H64N6O7/c1-10-13-17-26(29(44)32(46)39-21-11-2)40-31(45)28-25(24(4)5)18-22-43(28)33(47)30(37(9)19-15-14-16-20-37)42-34(48)41-27(36(6,7)8)23-50-35(49)38-12-3/h11,24-28,30H,2,10,12-23H2,1,3-9H3,(H,38,49)(H,39,46)(H,40,45)(H2,41,42,48)/t25-,26?,27-,28+,30?/m1/s1.

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

[(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 704.95 g/mol, XLogP of 4.20, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 143355193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).