trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C44H52N4O9 — CID 16729683

About trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 16729683) has the molecular formula C44H52N4O9 and a molecular weight of 780.92 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 16729683
• Molecular Formula: C44H52N4O9
• Molecular Weight: 780.92 g/mol
• Exact Mass: 780.37
• IUPAC Name: trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C44H52N4O9/c1-7-27-24-44(27,42(53)54)48-39(50)32-21-29(57-35-23-33(25-14-10-8-11-15-25)45-34-22-28(55-5)18-19-30(34)35)20-31(32)38(49)47-37(43(2,3)4)40(51)46-36(41(52)56-6)26-16-12-9-13-17-26/h7-8,10-11,14-15,18-20,22-23,26-27,29,32,36-37H,1,9,12-13,16-17,21,24H2,2-6H3,(H,46,51)(H,47,49)(H,48,50)(H,53,54)/t27-,29-,32+,36+,37-,44-/m1/s1
• InChIKey: BUTRHCLTVLJAOM-PAYMPJQDSA-N
• XLogP: 5.52
• TPSA: 182.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 16729683) is trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is BUTRHCLTVLJAOM-PAYMPJQDSA-N. The full InChI is InChI=1S/C44H52N4O9/c1-7-27-24-44(27,42(53)54)48-39(50)32-21-29(57-35-23-33(25-14-10-8-11-15-25)45-34-22-28(55-5)18-19-30(34)35)20-31(32)38(49)47-37(43(2,3)4)40(51)46-36(41(52)56-6)26-16-12-9-13-17-26/h7-8,10-11,14-15,18-20,22-23,26-27,29,32,36-37H,1,9,12-13,16-17,21,24H2,2-6H3,(H,46,51)(H,47,49)(H,48,50)(H,53,54)/t27-,29-,32+,36+,37-,44-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 780.92 g/mol, XLogP of 5.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(1S,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 16729683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).