[(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C35H43ClN4O7S — CID 118639059

About [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 118639059) has the molecular formula C35H43ClN4O7S and a molecular weight of 699.27 g/mol. Its IUPAC name is [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 118639059
• Molecular Formula: C35H43ClN4O7S
• Molecular Weight: 699.27 g/mol
• Exact Mass: 698.25
• IUPAC Name: [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C2)cc1[C@@H]1OCCc2ccc(Cl)cc21
• InChI: InChI=1S/C35H43ClN4O7S/c1-18(2)29(40-34(44)47-35(4,5)6)33(43)46-27-13-23(11-21(27)16-41)39-32-26(15-37-17-38-32)30(42)28-14-24(19(3)48-28)31-25-12-22(36)8-7-20(25)9-10-45-31/h7-8,12,14-15,17-18,21,23,27,29,31,41H,9-11,13,16H2,1-6H3,(H,40,44)(H,37,38,39)/t21-,23-,27+,29+,31+/m1/s1
• InChIKey: ZPCYWOQFLKSMPY-VDGXLMMVSA-N
• XLogP: 6.04
• TPSA: 148.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.27
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 118639059) is [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C2)cc1[C@@H]1OCCc2ccc(Cl)cc21.

What is the InChIKey of [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is ZPCYWOQFLKSMPY-VDGXLMMVSA-N. The full InChI is InChI=1S/C35H43ClN4O7S/c1-18(2)29(40-34(44)47-35(4,5)6)33(43)46-27-13-23(11-21(27)16-41)39-32-26(15-37-17-38-32)30(42)28-14-24(19(3)48-28)31-25-12-22(36)8-7-20(25)9-10-45-31/h7-8,12,14-15,17-18,21,23,27,29,31,41H,9-11,13,16H2,1-6H3,(H,40,44)(H,37,38,39)/t21-,23-,27+,29+,31+/m1/s1.

What are the key properties of [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 699.27 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R)-4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 118639059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).