2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid

C50H45N7O6 — CID 139576307

IUPAC2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2C(N)c2cccc(-c3cc(COc4ccccc4CC(=O)O)cc4[nH]ncc34)c2)c1
InChIInChI=1S/C50H45N7O6/c51-24-29-7-5-10-31(15-29)39-19-36(50(62)55-43-13-3-1-8-33(43)22-47(58)59)21-45-42(39)26-54-57(45)27-37-20-40(37)49(52)35-12-6-11-32(18-35)38-16-30(17-44-41(38)25-53-56-44)28-63-46-14-4-2-9-34(46)23-48(60)61/h1-19,21,25-26,37,40,49H,20,22-24,27-28,51-52H2,(H,53,56)(H,55,62)(H,58,59)(H,60,61)
InChIKeyNZRCLUQDZOPBGE-UHFFFAOYSA-N
MW839.95 g/mol
LogP8.13
Rot. Bonds16

About 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid

2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid (PubChem CID 139576307) has the molecular formula C50H45N7O6 and a molecular weight of 839.95 g/mol. Its IUPAC name is 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid
PubChem CID139576307
Molecular FormulaC50H45N7O6
Molecular Weight839.95 g/mol
Exact Mass839.34
IUPAC Name2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2C(N)c2cccc(-c3cc(COc4ccccc4CC(=O)O)cc4[nH]ncc34)c2)c1
InChIInChI=1S/C50H45N7O6/c51-24-29-7-5-10-31(15-29)39-19-36(50(62)55-43-13-3-1-8-33(43)22-47(58)59)21-45-42(39)26-54-57(45)27-37-20-40(37)49(52)35-12-6-11-32(18-35)38-16-30(17-44-41(38)25-53-56-44)28-63-46-14-4-2-9-34(46)23-48(60)61/h1-19,21,25-26,37,40,49H,20,22-24,27-28,51-52H2,(H,53,56)(H,55,62)(H,58,59)(H,60,61)
InChIKeyNZRCLUQDZOPBGE-UHFFFAOYSA-N
XLogP8.13
TPSA211.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.95
LogP ≤ 58.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]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-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139560830
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139561174
1-cyclopentyl-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[3-(methylamino)propoxy]phenyl]indazole-4-carboxamide
CID 77464573
1-cyclopentyl-6-[4-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
CID 77465662
1-cyclopentyl-6-[3-[3-(dimethylamino)propoxy]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
CID 77465666
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561090
2-[2-[[4-[3-(Aminomethyl)phenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139561468
3-[(1-methylindazol-6-yl)methyl]-N-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2H-indazole-5-carboxamide
CID 118959811
2-[2-[[1-[[2-[Amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)-2-fluorophenyl]indazol-6-yl]methoxy]phenyl]acetic acid
CID 139576305
2-[2-[[4-[3-[Amino-[2-[[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indazol-1-yl]methyl]cyclopropyl]methyl]-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139576306
[3-[6-[[2-[2-[4-[4-[3-(Aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indazol-2-yl]butan-2-yloxy]-2-oxoethyl]phenoxy]methyl]-2-methylindazol-4-yl]-2-fluorophenyl]methylazanium
CID 164042565
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-[3-[2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetyl]oxybutyl]indazol-6-yl]methoxy]phenyl]acetic acid
CID 164042566

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid (CID 139576307) is 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid is NCc1cccc(-c2cc(C(=O)Nc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2C(N)c2cccc(-c3cc(COc4ccccc4CC(=O)O)cc4[nH]ncc34)c2)c1.
What is the InChIKey of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid?
The InChIKey is NZRCLUQDZOPBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45N7O6/c51-24-29-7-5-10-31(15-29)39-19-36(50(62)55-43-13-3-1-8-33(43)22-47(58)59)21-45-42(39)26-54-57(45)27-37-20-40(37)49(52)35-12-6-11-32(18-35)38-16-30(17-44-41(38)25-53-56-44)28-63-46-14-4-2-9-34(46)23-48(60)61/h1-19,21,25-26,37,40,49H,20,22-24,27-28,51-52H2,(H,53,56)(H,55,62)(H,58,59)(H,60,61).
What are the key properties of 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid?
2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid has a molecular weight of 839.95 g/mol, XLogP of 8.13, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[[2-[amino-[3-[6-[[2-(carboxymethyl)phenoxy]methyl]-1H-indazol-4-yl]phenyl]methyl]cyclopropyl]methyl]-4-[3-(aminomethyl)phenyl]indazole-6-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 139576307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).