7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C30H36BrN3O7S — CID 58124835

IUPAC7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1Br)C(C(=O)O)N(C(=O)C(=O)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(C)C)CC2
InChIInChI=1S/C30H36BrN3O7S/c1-19(2)33(15-14-32(29(39)41-30(3,4)5)12-7-9-21-10-8-16-42-21)26(35)27(36)34-13-11-20-17-24(40-6)23(31)18-22(20)25(34)28(37)38/h8,10,16-19,25H,11-15H2,1-6H3,(H,37,38)
InChIKeyYJDDRBMSBAYWQE-UHFFFAOYSA-N
MW662.60 g/mol
LogP4.56
Rot. Bonds7

About 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 58124835) has the molecular formula C30H36BrN3O7S and a molecular weight of 662.60 g/mol. Its IUPAC name is 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID58124835
Molecular FormulaC30H36BrN3O7S
Molecular Weight662.60 g/mol
Exact Mass661.15
IUPAC Name7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1Br)C(C(=O)O)N(C(=O)C(=O)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(C)C)CC2
InChIInChI=1S/C30H36BrN3O7S/c1-19(2)33(15-14-32(29(39)41-30(3,4)5)12-7-9-21-10-8-16-42-21)26(35)27(36)34-13-11-20-17-24(40-6)23(31)18-22(20)25(34)28(37)38/h8,10,16-19,25H,11-15H2,1-6H3,(H,37,38)
InChIKeyYJDDRBMSBAYWQE-UHFFFAOYSA-N
XLogP4.56
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 58124835) is 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1cc2c(cc1Br)C(C(=O)O)N(C(=O)C(=O)N(CCN(CC#Cc1cccs1)C(=O)OC(C)(C)C)C(C)C)CC2.
What is the InChIKey of 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is YJDDRBMSBAYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O7S/c1-19(2)33(15-14-32(29(39)41-30(3,4)5)12-7-9-21-10-8-16-42-21)26(35)27(36)34-13-11-20-17-24(40-6)23(31)18-22(20)25(34)28(37)38/h8,10,16-19,25H,11-15H2,1-6H3,(H,37,38).
What are the key properties of 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 662.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methoxy-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-(3-thiophen-2-ylprop-2-ynyl)amino]ethyl-propan-2-ylamino]-2-oxoacetyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 58124835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).