trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

C38H45N3O6 — CID 11411132

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C38H45N3O6/c1-6-9-10-14-19-41(4)36(43)31-21-28(20-30(31)35(42)40-38(24-26(38)7-2)37(44)46-8-3)47-34-23-32(25-15-12-11-13-16-25)39-33-22-27(45-5)17-18-29(33)34/h6-7,11-13,15-18,22-23,26,28,30-31H,1-2,8-10,14,19-21,24H2,3-5H3,(H,40,42)/t26-,28-,30-,31-,38-/m1/s1
InChIKeyJOADMPUEMVCQJN-CWVWURFMSA-N
MW639.79 g/mol
LogP6.12
Rot. Bonds15

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 11411132) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
PubChem CID11411132
Molecular FormulaC38H45N3O6
Molecular Weight639.79 g/mol
Exact Mass639.33
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C
InChIInChI=1S/C38H45N3O6/c1-6-9-10-14-19-41(4)36(43)31-21-28(20-30(31)35(42)40-38(24-26(38)7-2)37(44)46-8-3)47-34-23-32(25-15-12-11-13-16-25)39-33-22-27(45-5)17-18-29(33)34/h6-7,11-13,15-18,22-23,26,28,30-31H,1-2,8-10,14,19-21,24H2,3-5H3,(H,40,42)/t26-,28-,30-,31-,38-/m1/s1
InChIKeyJOADMPUEMVCQJN-CWVWURFMSA-N
XLogP6.12
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate (CID 11411132) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)OCC)C[C@H]1C=C.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is JOADMPUEMVCQJN-CWVWURFMSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-6-9-10-14-19-41(4)36(43)31-21-28(20-30(31)35(42)40-38(24-26(38)7-2)37(44)46-8-3)47-34-23-32(25-15-12-11-13-16-25)39-33-22-27(45-5)17-18-29(33)34/h6-7,11-13,15-18,22-23,26,28,30-31H,1-2,8-10,14,19-21,24H2,3-5H3,(H,40,42)/t26-,28-,30-,31-,38-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 639.79 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(1R,2R,4R)-2-[hex-5-enyl(methyl)carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 11411132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).