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

C43H51FN4O8 — CID 71518392

About methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71518392) has the molecular formula C43H51FN4O8 and a molecular weight of 770.90 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71518392
• Molecular Formula: C43H51FN4O8
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.37
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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]1c2cc(C)ccc2OC[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C43H51FN4O8/c1-25-11-17-36-31(19-25)38(35(50)24-56-36)47-40(51)30(21-28-9-7-8-10-32(28)44)22-34(49)33(46-41(52)39(43(2,3)4)48-42(53)55-6)20-26-12-14-27(15-13-26)29-16-18-37(54-5)45-23-29/h7-19,23,30,33-35,38-39,49-50H,20-22,24H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)/t30-,33+,34+,35-,38+,39-/m1/s1
• InChIKey: UZSBSFKNMQJKLD-LFFVMWEWSA-N
• XLogP: 5.22
• TPSA: 168.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.90
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71518392) is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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]1c2cc(C)ccc2OC[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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UZSBSFKNMQJKLD-LFFVMWEWSA-N. The full InChI is InChI=1S/C43H51FN4O8/c1-25-11-17-36-31(19-25)38(35(50)24-56-36)47-40(51)30(21-28-9-7-8-10-32(28)44)22-34(49)33(46-41(52)39(43(2,3)4)48-42(53)55-6)20-26-12-14-27(15-13-26)29-16-18-37(54-5)45-23-29/h7-19,23,30,33-35,38-39,49-50H,20-22,24H2,1-6H3,(H,46,52)(H,47,51)(H,48,53)/t30-,33+,34+,35-,38+,39-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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 770.90 g/mol, XLogP of 5.22, 14 rotatable bonds, 5 hydrogen bond donors, and 9 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-[[(3S,4S)-3-hydroxy-6-methyl-3,4-dihydro-2H-chromen-4-yl]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 71518392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).