(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C33H43N5O7S — CID 87512682

IUPAC(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4c(c3)/C(=N\OCCNCC(=O)OC(C)(C)C)CCC4)cc2)CC1)C(=O)O
InChIInChI=1S/C33H43N5O7S/c1-24(32(40)41)36-46(42,43)38-19-17-37(18-20-38)28-14-11-25(12-15-28)8-9-26-10-13-27-6-5-7-30(29(27)22-26)35-44-21-16-34-23-31(39)45-33(2,3)4/h10-15,22,24,34,36H,5-7,16-21,23H2,1-4H3,(H,40,41)/b35-30-/t24-/m1/s1
InChIKeyNSLAADKRDMUJKR-XAUNVLFDSA-N
MW653.80 g/mol
LogP2.50
Rot. Bonds11

About (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 87512682) has the molecular formula C33H43N5O7S and a molecular weight of 653.80 g/mol. Its IUPAC name is (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID87512682
Molecular FormulaC33H43N5O7S
Molecular Weight653.80 g/mol
Exact Mass653.29
IUPAC Name(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESC[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4c(c3)/C(=N\OCCNCC(=O)OC(C)(C)C)CCC4)cc2)CC1)C(=O)O
InChIInChI=1S/C33H43N5O7S/c1-24(32(40)41)36-46(42,43)38-19-17-37(18-20-38)28-14-11-25(12-15-28)8-9-26-10-13-27-6-5-7-30(29(27)22-26)35-44-21-16-34-23-31(39)45-33(2,3)4/h10-15,22,24,34,36H,5-7,16-21,23H2,1-4H3,(H,40,41)/b35-30-/t24-/m1/s1
InChIKeyNSLAADKRDMUJKR-XAUNVLFDSA-N
XLogP2.50
TPSA149.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.80
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 87512682) is (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is C[C@@H](NS(=O)(=O)N1CCN(c2ccc(C#Cc3ccc4c(c3)/C(=N\OCCNCC(=O)OC(C)(C)C)CCC4)cc2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is NSLAADKRDMUJKR-XAUNVLFDSA-N. The full InChI is InChI=1S/C33H43N5O7S/c1-24(32(40)41)36-46(42,43)38-19-17-37(18-20-38)28-14-11-25(12-15-28)8-9-26-10-13-27-6-5-7-30(29(27)22-26)35-44-21-16-34-23-31(39)45-33(2,3)4/h10-15,22,24,34,36H,5-7,16-21,23H2,1-4H3,(H,40,41)/b35-30-/t24-/m1/s1.
What are the key properties of (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
(2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 653.80 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-[4-[2-[(8Z)-8-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethoxyimino]-6,7-dihydro-5H-naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 87512682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).