trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C40H48N6O8S — CID 11400074

About trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 11400074) has the molecular formula C40H48N6O8S and a molecular weight of 772.92 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 11400074
• Molecular Formula: C40H48N6O8S
• Molecular Weight: 772.92 g/mol
• Exact Mass: 772.33
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3c4c(ccc23)CCC4)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C40H48N6O8S/c1-6-23-18-40(23,36(50)51)45-34(48)30-16-25(19-46(30)35(49)33(39(3,4)5)44-38(52)54-24-11-7-8-12-24)53-31-17-28(29-20-55-37(43-29)41-21(2)47)42-32-26-13-9-10-22(26)14-15-27(31)32/h6,14-15,17,20,23-25,30,33H,1,7-13,16,18-19H2,2-5H3,(H,44,52)(H,45,48)(H,50,51)(H,41,43,47)/t23-,25-,30+,33-,40-/m1/s1
• InChIKey: HDFJVRYVALWQFJ-DWFMVPPUSA-N
• XLogP: 5.38
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.92
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 11400074) is trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3c4c(ccc23)CCC4)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is HDFJVRYVALWQFJ-DWFMVPPUSA-N. The full InChI is InChI=1S/C40H48N6O8S/c1-6-23-18-40(23,36(50)51)45-34(48)30-16-25(19-46(30)35(49)33(39(3,4)5)44-38(52)54-24-11-7-8-12-24)53-31-17-28(29-20-55-37(43-29)41-21(2)47)42-32-26-13-9-10-22(26)14-15-27(31)32/h6,14-15,17,20,23-25,30,33H,1,7-13,16,18-19H2,2-5H3,(H,44,52)(H,45,48)(H,50,51)(H,41,43,47)/t23-,25-,30+,33-,40-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 772.92 g/mol, XLogP of 5.38, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-4-[[2-(2-acetamido-1,3-thiazol-4-yl)-8,9-dihydro-7H-cyclopenta[h]quinolin-4-yl]oxy]-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 11400074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).