[2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

C37H58N6O7 — CID 143358541

About [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate

[2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (PubChem CID 143358541) has the molecular formula C37H58N6O7 and a molecular weight of 698.91 g/mol. Its IUPAC name is [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• PubChem CID: 143358541
• Molecular Formula: C37H58N6O7
• Molecular Weight: 698.91 g/mol
• Exact Mass: 698.44
• IUPAC Name: [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C[C@@H](C(C)C)CN1CC(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C37H58N6O7/c1-9-12-18-27(32(45)34(47)39-19-10-2)40-33(46)28-20-26(24(4)5)21-43(28)22-29(44)31(25-16-14-13-15-17-25)42-35(48)41-30(37(6,7)8)23-50-36(49)38-11-3/h10,13-17,24,26-28,30-31H,2,9,11-12,18-23H2,1,3-8H3,(H,38,49)(H,39,47)(H,40,46)(H2,41,42,48)/t26-,27?,28?,30?,31?/m1/s1
• InChIKey: SPNFVMDLVJJUGN-DWFONQOZSA-N
• XLogP: 3.65
• TPSA: 175.04 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.91
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The IUPAC name of [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate (CID 143358541) is [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate.

What is the SMILES notation for [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The canonical SMILES for [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is C=CCNC(=O)C(=O)C(CCCC)NC(=O)C1C[C@@H](C(C)C)CN1CC(=O)C(NC(=O)NC(COC(=O)NCC)C(C)(C)C)c1ccccc1.

What is the InChIKey of [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

The InChIKey is SPNFVMDLVJJUGN-DWFONQOZSA-N. The full InChI is InChI=1S/C37H58N6O7/c1-9-12-18-27(32(45)34(47)39-19-10-2)40-33(46)28-20-26(24(4)5)21-43(28)22-29(44)31(25-16-14-13-15-17-25)42-35(48)41-30(37(6,7)8)23-50-36(49)38-11-3/h10,13-17,24,26-28,30-31H,2,9,11-12,18-23H2,1,3-8H3,(H,38,49)(H,39,47)(H,40,46)(H2,41,42,48)/t26-,27?,28?,30?,31?/m1/s1.

What are the key properties of [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate?

[2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate has a molecular weight of 698.91 g/mol, XLogP of 3.65, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[(4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxo-1-phenylpropyl]carbamoylamino]-3,3-dimethylbutyl] N-ethylcarbamate is sourced from PubChem (CID 143358541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).