prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

C35H55N5O8 — CID 89366093

About prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate

prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (PubChem CID 89366093) has the molecular formula C35H55N5O8 and a molecular weight of 673.85 g/mol. Its IUPAC name is prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• PubChem CID: 89366093
• Molecular Formula: C35H55N5O8
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.41
• IUPAC Name: prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate
• SMILES: C=C(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C35H55N5O8/c1-19(2)47-31(45)27(33(3,4)5)39-32(46)38-26(35(8)14-10-9-11-15-35)30(44)40-18-23-21(17-34(6,7)48-23)24(40)29(43)37-22(16-20-12-13-20)25(41)28(36)42/h20-24,26-27H,1,9-18H2,2-8H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t21-,22?,23-,24-,26+,27+/m0/s1
• InChIKey: LISCKUAJSUILSO-SFSBKCBNSA-N
• XLogP: 2.85
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The IUPAC name of prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate (CID 89366093) is prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate.

What is the SMILES notation for prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The canonical SMILES for prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is C=C(C)OC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H]2OC(C)(C)C[C@@H]2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C1(C)CCCCC1)C(C)(C)C.

What is the InChIKey of prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

The InChIKey is LISCKUAJSUILSO-SFSBKCBNSA-N. The full InChI is InChI=1S/C35H55N5O8/c1-19(2)47-31(45)27(33(3,4)5)39-32(46)38-26(35(8)14-10-9-11-15-35)30(44)40-18-23-21(17-34(6,7)48-23)24(40)29(43)37-22(16-20-12-13-20)25(41)28(36)42/h20-24,26-27H,1,9-18H2,2-8H3,(H2,36,42)(H,37,43)(H2,38,39,46)/t21-,22?,23-,24-,26+,27+/m0/s1.

What are the key properties of prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate?

prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate has a molecular weight of 673.85 g/mol, XLogP of 2.85, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-1-en-2-yl (2S)-2-[[(1S)-2-[(3aR,4S,6aR)-4-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate is sourced from PubChem (CID 89366093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).