[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

C35H38N4O8S2 — CID 69074637

IUPAC[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(Nc2cc(OC)c3c(c2S(=O)(=O)Nc2ccccc2)CC[C@H](NC(=O)O)C3)c2ccccc2)c2c1CCCC2
InChIInChI=1S/C35H38N4O8S2/c1-46-31-19-20-33(27-16-10-9-15-26(27)31)49(44,45)39(25-13-7-4-8-14-25)37-30-22-32(47-2)29-21-24(36-35(40)41)17-18-28(29)34(30)48(42,43)38-23-11-5-3-6-12-23/h3-8,11-14,19-20,22,24,36-38H,9-10,15-18,21H2,1-2H3,(H,40,41)/t24-/m0/s1
InChIKeyCRVYSRXWIDOGPO-DEOSSOPVSA-N
MW706.84 g/mol
LogP5.73
Rot. Bonds11

About [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid

[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (PubChem CID 69074637) has the molecular formula C35H38N4O8S2 and a molecular weight of 706.84 g/mol. Its IUPAC name is [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
PubChem CID69074637
Molecular FormulaC35H38N4O8S2
Molecular Weight706.84 g/mol
Exact Mass706.21
IUPAC Name[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(Nc2cc(OC)c3c(c2S(=O)(=O)Nc2ccccc2)CC[C@H](NC(=O)O)C3)c2ccccc2)c2c1CCCC2
InChIInChI=1S/C35H38N4O8S2/c1-46-31-19-20-33(27-16-10-9-15-26(27)31)49(44,45)39(25-13-7-4-8-14-25)37-30-22-32(47-2)29-21-24(36-35(40)41)17-18-28(29)34(30)48(42,43)38-23-11-5-3-6-12-23/h3-8,11-14,19-20,22,24,36-38H,9-10,15-18,21H2,1-2H3,(H,40,41)/t24-/m0/s1
InChIKeyCRVYSRXWIDOGPO-DEOSSOPVSA-N
XLogP5.73
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The IUPAC name of [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid (CID 69074637) is [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The canonical SMILES for [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is COc1ccc(S(=O)(=O)N(Nc2cc(OC)c3c(c2S(=O)(=O)Nc2ccccc2)CC[C@H](NC(=O)O)C3)c2ccccc2)c2c1CCCC2.
What is the InChIKey of [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
The InChIKey is CRVYSRXWIDOGPO-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H38N4O8S2/c1-46-31-19-20-33(27-16-10-9-15-26(27)31)49(44,45)39(25-13-7-4-8-14-25)37-30-22-32(47-2)29-21-24(36-35(40)41)17-18-28(29)34(30)48(42,43)38-23-11-5-3-6-12-23/h3-8,11-14,19-20,22,24,36-38H,9-10,15-18,21H2,1-2H3,(H,40,41)/t24-/m0/s1.
What are the key properties of [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid?
[(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid has a molecular weight of 706.84 g/mol, XLogP of 5.73, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-methoxy-6-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]-2-phenylhydrazinyl]-5-(phenylsulfamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid is sourced from PubChem (CID 69074637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).