cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

C35H48N4O7 — CID 59963732

IUPACcis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3cccnc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)OC
InChIInChI=1S/C35H48N4O7/c1-6-25-19-35(25,32(42)44-5)38-30(40)27-18-26(45-21-24-15-10-14-22-16-11-17-36-28(22)24)20-39(27)31(41)29(23-12-8-7-9-13-23)37-33(43)46-34(2,3)4/h10-11,14-17,23,25-27,29H,6-9,12-13,18-21H2,1-5H3,(H,37,43)(H,38,40)/t25-,26+,27-,29-,35+/m0/s1
InChIKeyWMLXYFCWBQCTBY-OPTIQVJTSA-N
MW636.79 g/mol
LogP4.65
Rot. Bonds10

About cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate

cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (PubChem CID 59963732) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
PubChem CID59963732
Molecular FormulaC35H48N4O7
Molecular Weight636.79 g/mol
Exact Mass636.35
IUPAC Namecis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate
SMILESCC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3cccnc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)OC
InChIInChI=1S/C35H48N4O7/c1-6-25-19-35(25,32(42)44-5)38-30(40)27-18-26(45-21-24-15-10-14-22-16-11-17-36-28(22)24)20-39(27)31(41)29(23-12-8-7-9-13-23)37-33(43)46-34(2,3)4/h10-11,14-17,23,25-27,29H,6-9,12-13,18-21H2,1-5H3,(H,37,43)(H,38,40)/t25-,26+,27-,29-,35+/m0/s1
InChIKeyWMLXYFCWBQCTBY-OPTIQVJTSA-N
XLogP4.65
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate (CID 59963732) is cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is CC[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cccc3cccnc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)OC.
What is the InChIKey of cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
The InChIKey is WMLXYFCWBQCTBY-OPTIQVJTSA-N. The full InChI is InChI=1S/C35H48N4O7/c1-6-25-19-35(25,32(42)44-5)38-30(40)27-18-26(45-21-24-15-10-14-22-16-11-17-36-28(22)24)20-39(27)31(41)29(23-12-8-7-9-13-23)37-33(43)46-34(2,3)4/h10-11,14-17,23,25-27,29H,6-9,12-13,18-21H2,1-5H3,(H,37,43)(H,38,40)/t25-,26+,27-,29-,35+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate?
cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate has a molecular weight of 636.79 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(quinolin-8-ylmethoxy)pyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylate is sourced from PubChem (CID 59963732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).