2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid

C38H42N6O7 — CID 69154797

IUPAC2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid
SMILESCN(CCc1ccc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C38H42N6O7/c1-37(2,3)50-35(48)44(36(49)51-38(4,5)6)43(31-16-15-29-24-40-19-17-28(29)22-31)32(33(45)46)27-13-11-25(12-14-27)18-20-42(7)34(47)41-30-10-8-9-26(21-30)23-39/h8-17,19,21-22,24,32H,18,20H2,1-7H3,(H,41,47)(H,45,46)
InChIKeyFKHKQRIUEZIRCZ-UHFFFAOYSA-N
MW694.79 g/mol
LogP7.53
Rot. Bonds9

About 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid

2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid (PubChem CID 69154797) has the molecular formula C38H42N6O7 and a molecular weight of 694.79 g/mol. Its IUPAC name is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid
PubChem CID69154797
Molecular FormulaC38H42N6O7
Molecular Weight694.79 g/mol
Exact Mass694.31
IUPAC Name2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid
SMILESCN(CCc1ccc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C38H42N6O7/c1-37(2,3)50-35(48)44(36(49)51-38(4,5)6)43(31-16-15-29-24-40-19-17-28(29)22-31)32(33(45)46)27-13-11-25(12-14-27)18-20-42(7)34(47)41-30-10-8-9-26(21-30)23-39/h8-17,19,21-22,24,32H,18,20H2,1-7H3,(H,41,47)(H,45,46)
InChIKeyFKHKQRIUEZIRCZ-UHFFFAOYSA-N
XLogP7.53
TPSA165.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.79
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[3-[[3-(aminomethyl)phenyl]carbamoyl-methylamino]propyl]phenyl]-2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]acetic acid
CID 69153358
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyloxy]ethyl]-3-ethylphenyl]acetic acid
CID 69154268
methyl 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(3-bromophenyl)acetate
CID 69132560
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-(2-fluoro-5-methylphenyl)acetic acid
CID 69109603
CID 89133136
CID 89133136
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
3-(3-cyanophenyl)-1-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]urea
CID 72861936
tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
CID 59563752
N-(3-cyanophenyl)-3-[methyl(2-pyridin-4-ylethyl)amino]propanamide
CID 109026283
methyl 2-(3-bromophenyl)-2-[isoquinolin-6-yl-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]amino]acetate
CID 87709234
CID 89133180
CID 89133180
tert-butyl 2-[(3-cyanophenyl)carbamothioylamino]acetate
CID 19855133

Frequently Asked Questions

What is the IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid (CID 69154797) is 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid is CN(CCc1ccc(C(C(=O)O)N(c2ccc3cnccc3c2)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid?
The InChIKey is FKHKQRIUEZIRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N6O7/c1-37(2,3)50-35(48)44(36(49)51-38(4,5)6)43(31-16-15-29-24-40-19-17-28(29)22-31)32(33(45)46)27-13-11-25(12-14-27)18-20-42(7)34(47)41-30-10-8-9-26(21-30)23-39/h8-17,19,21-22,24,32H,18,20H2,1-7H3,(H,41,47)(H,45,46).
What are the key properties of 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid?
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid has a molecular weight of 694.79 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-isoquinolin-6-ylamino]-2-[4-[2-[(3-cyanophenyl)carbamoyl-methylamino]ethyl]phenyl]acetic acid is sourced from PubChem (CID 69154797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).