(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide

C33H38FN3O4S — CID 71043020

IUPAC(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
SMILESCOc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3C4=C(CC[C@H]3O)SCC4)cc2)cn1
InChIInChI=1S/C33H38FN3O4S/c1-41-31-13-10-23(19-36-31)21-8-6-20(7-9-21)16-27(35)29(39)18-24(17-22-4-2-3-5-26(22)34)33(40)37-32-25-14-15-42-30(25)12-11-28(32)38/h2-10,13,19,24,27-29,32,38-39H,11-12,14-18,35H2,1H3,(H,37,40)/t24-,27+,28-,29+,32+/m1/s1
InChIKeyXNSLNMIUKGNVRJ-XKNXNHHFSA-N
MW591.75 g/mol
LogP4.41
Rot. Bonds11

About (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide

(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide (PubChem CID 71043020) has the molecular formula C33H38FN3O4S and a molecular weight of 591.75 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
PubChem CID71043020
Molecular FormulaC33H38FN3O4S
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC Name(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide
SMILESCOc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3C4=C(CC[C@H]3O)SCC4)cc2)cn1
InChIInChI=1S/C33H38FN3O4S/c1-41-31-13-10-23(19-36-31)21-8-6-20(7-9-21)16-27(35)29(39)18-24(17-22-4-2-3-5-26(22)34)33(40)37-32-25-14-15-42-30(25)12-11-28(32)38/h2-10,13,19,24,27-29,32,38-39H,11-12,14-18,35H2,1H3,(H,37,40)/t24-,27+,28-,29+,32+/m1/s1
InChIKeyXNSLNMIUKGNVRJ-XKNXNHHFSA-N
XLogP4.41
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The IUPAC name of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide (CID 71043020) is (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide.
What is the SMILES notation for (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The canonical SMILES for (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide is COc1ccc(-c2ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc3ccccc3F)C(=O)N[C@H]3C4=C(CC[C@H]3O)SCC4)cc2)cn1.
What is the InChIKey of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
The InChIKey is XNSLNMIUKGNVRJ-XKNXNHHFSA-N. The full InChI is InChI=1S/C33H38FN3O4S/c1-41-31-13-10-23(19-36-31)21-8-6-20(7-9-21)16-27(35)29(39)18-24(17-22-4-2-3-5-26(22)34)33(40)37-32-25-14-15-42-30(25)12-11-28(32)38/h2-10,13,19,24,27-29,32,38-39H,11-12,14-18,35H2,1H3,(H,37,40)/t24-,27+,28-,29+,32+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide?
(2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide has a molecular weight of 591.75 g/mol, XLogP of 4.41, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-2-[(2-fluorophenyl)methyl]-4-hydroxy-N-[(4S,5R)-5-hydroxy-2,3,4,5,6,7-hexahydro-1-benzothiophen-4-yl]-6-[4-(6-methoxy-3-pyridinyl)phenyl]hexanamide is sourced from PubChem (CID 71043020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).