(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C36H52F3N5O6 — CID 143351586

About (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 143351586) has the molecular formula C36H52F3N5O6 and a molecular weight of 707.83 g/mol. Its IUPAC name is (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 143351586
• Molecular Formula: C36H52F3N5O6
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.39
• IUPAC Name: (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC(COC)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C36H52F3N5O6/c1-8-16-40-32(47)30(45)26(13-15-36(37,38)39)41-31(46)29-25(21(2)3)14-17-44(29)33(48)28(24-18-22-11-9-10-12-23(22)19-24)43-34(49)42-27(20-50-7)35(4,5)6/h8-12,21,24-29H,1,13-20H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27?,28?,29?/m1/s1
• InChIKey: ZBMDXZAGOJITJW-NAQJEQBCSA-N
• XLogP: 3.70
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 143351586) is (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1[C@@H](C(C)C)CCN1C(=O)C(NC(=O)NC(COC)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZBMDXZAGOJITJW-NAQJEQBCSA-N. The full InChI is InChI=1S/C36H52F3N5O6/c1-8-16-40-32(47)30(45)26(13-15-36(37,38)39)41-31(46)29-25(21(2)3)14-17-44(29)33(48)28(24-18-22-11-9-10-12-23(22)19-24)43-34(49)42-27(20-50-7)35(4,5)6/h8-12,21,24-29H,1,13-20H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t25-,26?,27?,28?,29?/m1/s1.

What are the key properties of (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

(3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 707.83 g/mol, XLogP of 3.70, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(2,3-dihydro-1H-inden-2-yl)-2-[(1-methoxy-3,3-dimethylbutan-2-yl)carbamoylamino]acetyl]-3-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143351586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).