benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

C39H45F3N4O7 — CID 118292069

IUPACbenzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](C4CCCCC4)C(F)(F)F)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C39H45F3N4O7/c1-38(2,3)53-37(50)45(23-25-15-17-29(51-4)18-16-25)31-22-27(19-20-43-31)21-30-32(35(48)52-24-26-11-7-5-8-12-26)46(34(30)47)36(49)44-33(39(40,41)42)28-13-9-6-10-14-28/h5,7-8,11-12,15-20,22,28,30,32-33H,6,9-10,13-14,21,23-24H2,1-4H3,(H,44,49)/t30-,32+,33+/m1/s1
InChIKeyONZCYBHOXAZXJH-JXFVGPSASA-N
MW738.80 g/mol
LogP7.37
Rot. Bonds11

About benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate

benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 118292069) has the molecular formula C39H45F3N4O7 and a molecular weight of 738.80 g/mol. Its IUPAC name is benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID118292069
Molecular FormulaC39H45F3N4O7
Molecular Weight738.80 g/mol
Exact Mass738.32
IUPAC Namebenzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](C4CCCCC4)C(F)(F)F)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1
InChIInChI=1S/C39H45F3N4O7/c1-38(2,3)53-37(50)45(23-25-15-17-29(51-4)18-16-25)31-22-27(19-20-43-31)21-30-32(35(48)52-24-26-11-7-5-8-12-26)46(34(30)47)36(49)44-33(39(40,41)42)28-13-9-6-10-14-28/h5,7-8,11-12,15-20,22,28,30,32-33H,6,9-10,13-14,21,23-24H2,1-4H3,(H,44,49)/t30-,32+,33+/m1/s1
InChIKeyONZCYBHOXAZXJH-JXFVGPSASA-N
XLogP7.37
TPSA127.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.80
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate (CID 118292069) is benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@@H](C4CCCCC4)C(F)(F)F)[C@@H]3C(=O)OCc3ccccc3)ccn2)cc1.
What is the InChIKey of benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is ONZCYBHOXAZXJH-JXFVGPSASA-N. The full InChI is InChI=1S/C39H45F3N4O7/c1-38(2,3)53-37(50)45(23-25-15-17-29(51-4)18-16-25)31-22-27(19-20-43-31)21-30-32(35(48)52-24-26-11-7-5-8-12-26)46(34(30)47)36(49)44-33(39(40,41)42)28-13-9-6-10-14-28/h5,7-8,11-12,15-20,22,28,30,32-33H,6,9-10,13-14,21,23-24H2,1-4H3,(H,44,49)/t30-,32+,33+/m1/s1.
What are the key properties of benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate?
benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 738.80 g/mol, XLogP of 7.37, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-1-[[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]carbamoyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 118292069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).