2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

C31H31FN4O7S — CID 59315314

IUPAC2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCNCc1cc(NC(=O)OC[C@H](F)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C31H31FN4O7S/c1-33-16-21-14-22(8-11-27(21)44(41,42)24-9-10-24)36-31(40)43-17-26(32)19-2-4-20(5-3-19)28(30(38)39)35-23-7-6-18-12-13-34-29(37)25(18)15-23/h2-8,11-15,24,26,28,33,35H,9-10,16-17H2,1H3,(H,34,37)(H,36,40)(H,38,39)/t26-,28?/m0/s1
InChIKeyUSKYPGOIROBSHN-QODXOHEASA-N
MW622.68 g/mol
LogP4.68
Rot. Bonds12

About 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid

2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (PubChem CID 59315314) has the molecular formula C31H31FN4O7S and a molecular weight of 622.68 g/mol. Its IUPAC name is 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
PubChem CID59315314
Molecular FormulaC31H31FN4O7S
Molecular Weight622.68 g/mol
Exact Mass622.19
IUPAC Name2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
SMILESCNCc1cc(NC(=O)OC[C@H](F)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C31H31FN4O7S/c1-33-16-21-14-22(8-11-27(21)44(41,42)24-9-10-24)36-31(40)43-17-26(32)19-2-4-20(5-3-19)28(30(38)39)35-23-7-6-18-12-13-34-29(37)25(18)15-23/h2-8,11-15,24,26,28,33,35H,9-10,16-17H2,1H3,(H,34,37)(H,36,40)(H,38,39)/t26-,28?/m0/s1
InChIKeyUSKYPGOIROBSHN-QODXOHEASA-N
XLogP4.68
TPSA166.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.68
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The IUPAC name of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid (CID 59315314) is 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid.
What is the SMILES notation for 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The canonical SMILES for 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is CNCc1cc(NC(=O)OC[C@H](F)c2ccc(C(Nc3ccc4cc[nH]c(=O)c4c3)C(=O)O)cc2)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
The InChIKey is USKYPGOIROBSHN-QODXOHEASA-N. The full InChI is InChI=1S/C31H31FN4O7S/c1-33-16-21-14-22(8-11-27(21)44(41,42)24-9-10-24)36-31(40)43-17-26(32)19-2-4-20(5-3-19)28(30(38)39)35-23-7-6-18-12-13-34-29(37)25(18)15-23/h2-8,11-15,24,26,28,33,35H,9-10,16-17H2,1H3,(H,34,37)(H,36,40)(H,38,39)/t26-,28?/m0/s1.
What are the key properties of 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid?
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid has a molecular weight of 622.68 g/mol, XLogP of 4.68, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid is sourced from PubChem (CID 59315314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).