benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate

C40H56F3N5O7 — CID 143351478

About benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate

benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143351478) has the molecular formula C40H56F3N5O7 and a molecular weight of 775.91 g/mol. Its IUPAC name is benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate
• PubChem CID: 143351478
• Molecular Formula: C40H56F3N5O7
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.41
• IUPAC Name: benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1[C@@H](C(C)(C)CC)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1=CCCC1)C(C)(C)C
• InChI: InChI=1S/C40H56F3N5O7/c1-8-22-44-34(51)31(49)28(19-21-40(41,42)43)45-33(50)30-27(39(6,7)9-2)20-23-48(30)35(52)32(38(3,4)5)47-37(54)46-29(26-17-13-14-18-26)36(53)55-24-25-15-11-10-12-16-25/h8,10-12,15-17,27-30,32H,1,9,13-14,18-24H2,2-7H3,(H,44,51)(H,45,50)(H2,46,47,54)/t27-,28?,29-,30?,32+/m0/s1
• InChIKey: CJOSWCSEDFOJCX-BXDMVSRHSA-N
• XLogP: 5.27
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
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 benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate?

The IUPAC name of benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143351478) is benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate.

What is the SMILES notation for benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate?

The canonical SMILES for benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1[C@@H](C(C)(C)CC)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccccc1)C1=CCCC1)C(C)(C)C.

What is the InChIKey of benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate?

The InChIKey is CJOSWCSEDFOJCX-BXDMVSRHSA-N. The full InChI is InChI=1S/C40H56F3N5O7/c1-8-22-44-34(51)31(49)28(19-21-40(41,42)43)45-33(50)30-27(39(6,7)9-2)20-23-48(30)35(52)32(38(3,4)5)47-37(54)46-29(26-17-13-14-18-26)36(53)55-24-25-15-11-10-12-16-25/h8,10-12,15-17,27-30,32H,1,9,13-14,18-24H2,2-7H3,(H,44,51)(H,45,50)(H2,46,47,54)/t27-,28?,29-,30?,32+/m0/s1.

What are the key properties of benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate?

benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 775.91 g/mol, XLogP of 5.27, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyclopenten-1-yl)-2-[[(2S)-3,3-dimethyl-1-[(3R)-3-(2-methylbutan-2-yl)-2-[[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143351478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).