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

C45H57N5O8 — CID 15959339

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

trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 15959339) has the molecular formula C45H57N5O8 and a molecular weight of 795.98 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 15959339
• Molecular Formula: C45H57N5O8
• Molecular Weight: 795.98 g/mol
• Exact Mass: 795.42
• IUPAC Name: trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]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[C@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NC)C1CCCCC1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C45H57N5O8/c1-8-28-25-45(28,43(55)56)49-40(52)33-22-30(58-36-24-34(26-15-11-9-12-16-26)47-35-23-29(57-7)19-20-31(35)36)21-32(33)39(51)48-38(44(2,3)4)42(54)50(6)37(41(53)46-5)27-17-13-10-14-18-27/h8-9,11-12,15-16,19-20,23-24,27-28,30,32-33,37-38H,1,10,13-14,17-18,21-22,25H2,2-7H3,(H,46,53)(H,48,51)(H,49,52)(H,55,56)/t28-,30+,32-,33-,37+,38-,45-/m1/s1
• InChIKey: LEXJVZHXFMAXOA-DZBLSNEGSA-N
• XLogP: 5.51
• TPSA: 176.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.98
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 15959339) is trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

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

The canonical SMILES for trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]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[C@H]1C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NC)C1CCCCC1)C(C)(C)C)C(=O)O.

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

The InChIKey is LEXJVZHXFMAXOA-DZBLSNEGSA-N. The full InChI is InChI=1S/C45H57N5O8/c1-8-28-25-45(28,43(55)56)49-40(52)33-22-30(58-36-24-34(26-15-11-9-12-16-26)47-35-23-29(57-7)19-20-31(35)36)21-32(33)39(51)48-38(44(2,3)4)42(54)50(6)37(41(53)46-5)27-17-13-10-14-18-27/h8-9,11-12,15-16,19-20,23-24,27-28,30,32-33,37-38H,1,10,13-14,17-18,21-22,25H2,2-7H3,(H,46,53)(H,48,51)(H,49,52)(H,55,56)/t28-,30+,32-,33-,37+,38-,45-/m1/s1.

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

trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 795.98 g/mol, XLogP of 5.51, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 15959339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).