methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H49FN4O7S — CID 53241980

About methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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 53241980) has the molecular formula C41H49FN4O7S and a molecular weight of 760.93 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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: 53241980
• Molecular Formula: C41H49FN4O7S
• Molecular Weight: 760.93 g/mol
• Exact Mass: 760.33
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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)CC(Cc1ccccc1F)C(=O)N[C@H]1c2ccsc2CC[C@H]1O)C(C)(C)C
• InChI: InChI=1S/C41H49FN4O7S/c1-41(2,3)37(46-40(51)53-5)39(50)44-31(20-24-10-12-25(13-11-24)27-14-17-35(52-4)43-23-27)33(48)22-28(21-26-8-6-7-9-30(26)42)38(49)45-36-29-18-19-54-34(29)16-15-32(36)47/h6-14,17-19,23,28,31-33,36-37,47-48H,15-16,20-22H2,1-5H3,(H,44,50)(H,45,49)(H,46,51)/t28?,31-,32+,33-,36-,37+/m0/s1
• InChIKey: VLCOMGNCJXYSFJ-YJZAIDKMSA-N
• XLogP: 5.53
• TPSA: 159.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.93
LogP ≤ 5	5.53
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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-4-yl]amino]-1-[4-(6-methoxy-3-pyridinyl)phenyl]-6-oxohexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 53241980) is methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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)CC(Cc1ccccc1F)C(=O)N[C@H]1c2ccsc2CC[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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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 VLCOMGNCJXYSFJ-YJZAIDKMSA-N. The full InChI is InChI=1S/C41H49FN4O7S/c1-41(2,3)37(46-40(51)53-5)39(50)44-31(20-24-10-12-25(13-11-24)27-14-17-35(52-4)43-23-27)33(48)22-28(21-26-8-6-7-9-30(26)42)38(49)45-36-29-18-19-54-34(29)16-15-32(36)47/h6-14,17-19,23,28,31-33,36-37,47-48H,15-16,20-22H2,1-5H3,(H,44,50)(H,45,49)(H,46,51)/t28?,31-,32+,33-,36-,37+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,3S,5R)-5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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 760.93 g/mol, XLogP of 5.53, 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-[[(4S,5R)-5-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-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 53241980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).