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

C40H53FN4O7 — CID 53240446

About methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]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,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 53240446) has the molecular formula C40H53FN4O7 and a molecular weight of 720.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]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,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 53240446
• Molecular Formula: C40H53FN4O7
• Molecular Weight: 720.88 g/mol
• Exact Mass: 720.39
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]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)CCC[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C40H53FN4O7/c1-24-10-9-13-32(46)35(24)44-37(48)29(21-27-11-7-8-12-30(27)41)22-33(47)31(43-38(49)36(40(2,3)4)45-39(50)52-6)20-25-14-16-26(17-15-25)28-18-19-34(51-5)42-23-28/h7-8,11-12,14-19,23-24,29,31-33,35-36,46-47H,9-10,13,20-22H2,1-6H3,(H,43,49)(H,44,48)(H,45,50)/t24-,29-,31+,32-,33+,35+,36-/m1/s1
• InChIKey: BTIXYOBKELYDSF-PMVVOZMRSA-N
• XLogP: 4.97
• TPSA: 159.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.88
LogP ≤ 5	4.97
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,6R)-2-hydroxy-6-methylcyclohexyl]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,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 53240446) is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]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,6R)-2-hydroxy-6-methylcyclohexyl]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,6R)-2-hydroxy-6-methylcyclohexyl]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)CCC[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,6R)-2-hydroxy-6-methylcyclohexyl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BTIXYOBKELYDSF-PMVVOZMRSA-N. The full InChI is InChI=1S/C40H53FN4O7/c1-24-10-9-13-32(46)35(24)44-37(48)29(21-27-11-7-8-12-30(27)41)22-33(47)31(43-38(49)36(40(2,3)4)45-39(50)52-6)20-25-14-16-26(17-15-25)28-18-19-34(51-5)42-23-28/h7-8,11-12,14-19,23-24,29,31-33,35-36,46-47H,9-10,13,20-22H2,1-6H3,(H,43,49)(H,44,48)(H,45,50)/t24-,29-,31+,32-,33+,35+,36-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(1S,2R,6R)-2-hydroxy-6-methylcyclohexyl]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,6R)-2-hydroxy-6-methylcyclohexyl]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 720.88 g/mol, XLogP of 4.97, 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,6R)-2-hydroxy-6-methylcyclohexyl]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 53240446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).