trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate

C48H60N4O9 — CID 130227434

About trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate

trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate (PubChem CID 130227434) has the molecular formula C48H60N4O9 and a molecular weight of 837.03 g/mol. Its IUPAC name is trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate.

Molecular Properties

• Compound Name: trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate
• PubChem CID: 130227434
• Molecular Formula: C48H60N4O9
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.44
• IUPAC Name: trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)N[C@H](C(=O)NC(C(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H60N4O9/c1-10-30-27-48(30,45(57)61-47(5,6)7)52-42(54)35-24-32(60-38-26-36(28-17-13-11-14-18-28)49-37-25-31(58-8)21-22-33(37)38)23-34(35)41(53)51-40(46(2,3)4)43(55)50-39(44(56)59-9)29-19-15-12-16-20-29/h10-11,13-14,17-18,21-23,25-26,29-30,32,35,39-40H,1,12,15-16,19-20,24,27H2,2-9H3,(H,50,55)(H,51,53)(H,52,54)/t30-,32?,35?,39?,40-,48-/m1/s1
• InChIKey: DQNQZXSKAFOLDH-MNLSJREZSA-N
• XLogP: 6.78
• TPSA: 171.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
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-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate?

The IUPAC name of trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate (CID 130227434) is trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate.

What is the SMILES notation for trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate?

The canonical SMILES for trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C=C1C(=O)N[C@H](C(=O)NC(C(=O)OC)C1CCCCC1)C(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate?

The InChIKey is DQNQZXSKAFOLDH-MNLSJREZSA-N. The full InChI is InChI=1S/C48H60N4O9/c1-10-30-27-48(30,45(57)61-47(5,6)7)52-42(54)35-24-32(60-38-26-36(28-17-13-11-14-18-28)49-37-25-31(58-8)21-22-33(37)38)23-34(35)41(53)51-40(46(2,3)4)43(55)50-39(44(56)59-9)29-19-15-12-16-20-29/h10-11,13-14,17-18,21-23,25-26,29-30,32,35,39-40H,1,12,15-16,19-20,24,27H2,2-9H3,(H,50,55)(H,51,53)(H,52,54)/t30-,32?,35?,39?,40-,48-/m1/s1.

What are the key properties of trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate?

trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate has a molecular weight of 837.03 g/mol, XLogP of 6.78, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-tert-butyl (1R,2S)-1-[[2-[[(2S)-1-[(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-carboxylate is sourced from PubChem (CID 130227434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).