methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 75987504

IUPACmethyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccc(OC)nc2)cc1)C(O)CC(Cc1ccccc1F)C(=O)NC1c2ccsc2CCC1O)C(C)(C)C
InChIInChI=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)
InChIKeyVLCOMGNCJXYSFJ-UHFFFAOYSA-N
MW760.93 g/mol
LogP5.53
Rot. Bonds14

About methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 75987504) has the molecular formula C41H49FN4O7S and a molecular weight of 760.93 g/mol. Its IUPAC name is methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 Namemethyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 CID75987504
Molecular FormulaC41H49FN4O7S
Molecular Weight760.93 g/mol
Exact Mass760.33
IUPAC Namemethyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccc(OC)nc2)cc1)C(O)CC(Cc1ccccc1F)C(=O)NC1c2ccsc2CCC1O)C(C)(C)C
InChIInChI=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)
InChIKeyVLCOMGNCJXYSFJ-UHFFFAOYSA-N
XLogP5.53
TPSA159.11 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.93
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 75987504) is methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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)NC(C(=O)NC(Cc1ccc(-c2ccc(OC)nc2)cc1)C(O)CC(Cc1ccccc1F)C(=O)NC1c2ccsc2CCC1O)C(C)(C)C.
What is the InChIKey of methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-UHFFFAOYSA-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).
What are the key properties of methyl N-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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-[1-[[5-[(2-fluorophenyl)methyl]-3-hydroxy-6-[(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 75987504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).