trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate

C30H35N3O4 — CID 126586103

IUPACtrans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccc(N(Cc3cccc(C)c3)C(=O)OC(C)(C)C)nc2)ccc1C
InChIInChI=1S/C30H35N3O4/c1-7-36-28(34)24-16-23(24)27-20(3)11-13-25(32-27)22-12-14-26(31-17-22)33(29(35)37-30(4,5)6)18-21-10-8-9-19(2)15-21/h8-15,17,23-24H,7,16,18H2,1-6H3/t23-,24-/m0/s1
InChIKeyJSCYKSKNHVHOPW-ZEQRLZLVSA-N
MW501.63 g/mol
LogP6.37
Rot. Bonds7

About trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 126586103) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
PubChem CID126586103
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Nametrans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccc(N(Cc3cccc(C)c3)C(=O)OC(C)(C)C)nc2)ccc1C
InChIInChI=1S/C30H35N3O4/c1-7-36-28(34)24-16-23(24)27-20(3)11-13-25(32-27)22-12-14-26(31-17-22)33(29(35)37-30(4,5)6)18-21-10-8-9-19(2)15-21/h8-15,17,23-24H,7,16,18H2,1-6H3/t23-,24-/m0/s1
InChIKeyJSCYKSKNHVHOPW-ZEQRLZLVSA-N
XLogP6.37
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate (CID 126586103) is trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1c1nc(-c2ccc(N(Cc3cccc(C)c3)C(=O)OC(C)(C)C)nc2)ccc1C.
What is the InChIKey of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is JSCYKSKNHVHOPW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H35N3O4/c1-7-36-28(34)24-16-23(24)27-20(3)11-13-25(32-27)22-12-14-26(31-17-22)33(29(35)37-30(4,5)6)18-21-10-8-9-19(2)15-21/h8-15,17,23-24H,7,16,18H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 501.63 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[3-methyl-6-[6-[(3-methylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 126586103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).