methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C39H51FN4O7 — CID 71518554

About methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518554) has the molecular formula C39H51FN4O7 and a molecular weight of 706.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71518554
• Molecular Formula: C39H51FN4O7
• Molecular Weight: 706.86 g/mol
• Exact Mass: 706.37
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1[C@H](C)CC[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C39H51FN4O7/c1-23-11-17-31(45)34(23)43-36(47)28(20-26-9-7-8-10-29(26)40)21-32(46)30(42-37(48)35(39(2,3)4)44-38(49)51-6)19-24-12-14-25(15-13-24)27-16-18-33(50-5)41-22-27/h7-10,12-16,18,22-23,28,30-32,34-35,45-46H,11,17,19-21H2,1-6H3,(H,42,48)(H,43,47)(H,44,49)/t23-,28-,30+,31-,32+,34+,35-/m1/s1
• InChIKey: XZVIKZQNSLCDEK-JIAPBHOHSA-N
• XLogP: 4.58
• TPSA: 159.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.86
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71518554) is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccc(OC)nc2)cc1)[C@@H](O)C[C@@H](Cc1ccccc1F)C(=O)N[C@H]1[C@H](C)CC[C@H]1O)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XZVIKZQNSLCDEK-JIAPBHOHSA-N. The full InChI is InChI=1S/C39H51FN4O7/c1-23-11-17-31(45)34(23)43-36(47)28(20-26-9-7-8-10-29(26)40)21-32(46)30(42-37(48)35(39(2,3)4)44-38(49)51-6)19-24-12-14-25(15-13-24)27-16-18-33(50-5)41-22-27/h7-10,12-16,18,22-23,28,30-32,34-35,45-46H,11,17,19-21H2,1-6H3,(H,42,48)(H,43,47)(H,44,49)/t23-,28-,30+,31-,32+,34+,35-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 706.86 g/mol, XLogP of 4.58, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,5R)-2-hydroxy-5-methylcyclopentyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71518554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).