(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid

C31H36FN7O5 — CID 139514364

IUPAC(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(O)CCCCCNC(=O)C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C31H36FN7O5/c1-18-9-14-22(32)24(16-18)37-31(44)36-20-12-10-19(11-13-20)21-6-5-7-25-28(21)29(34)38-39(25)27(41)8-3-2-4-15-35-26(40)17-23(33)30(42)43/h5-7,9-14,16,23,27,41H,2-4,8,15,17,33H2,1H3,(H2,34,38)(H,35,40)(H,42,43)(H2,36,37,44)/t23-,27?/m0/s1
InChIKeyOTLZQJFXUGMTOI-DCCUJTHKSA-N
MW605.67 g/mol
LogP4.35
Rot. Bonds13

About (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid

(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid (PubChem CID 139514364) has the molecular formula C31H36FN7O5 and a molecular weight of 605.67 g/mol. Its IUPAC name is (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid
PubChem CID139514364
Molecular FormulaC31H36FN7O5
Molecular Weight605.67 g/mol
Exact Mass605.28
IUPAC Name(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(O)CCCCCNC(=O)C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C31H36FN7O5/c1-18-9-14-22(32)24(16-18)37-31(44)36-20-12-10-19(11-13-20)21-6-5-7-25-28(21)29(34)38-39(25)27(41)8-3-2-4-15-35-26(40)17-23(33)30(42)43/h5-7,9-14,16,23,27,41H,2-4,8,15,17,33H2,1H3,(H2,34,38)(H,35,40)(H,42,43)(H2,36,37,44)/t23-,27?/m0/s1
InChIKeyOTLZQJFXUGMTOI-DCCUJTHKSA-N
XLogP4.35
TPSA197.62 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 54.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid
CID 146335602
(2S)-5-amino-2-[4-[[8-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-8-oxooctanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 146335567
(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
CID 157359086
1-[4-(3-aminoimidazo[1,5-a]pyridin-8-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 25135144
1-[4-(3-aminoisoquinolin-5-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 73295888
1-[4-(3-amino-1-methylindazol-4-yl)phenyl]-3-(2-methylphenyl)urea
CID 11485553
1-(2-fluoro-5-methylphenyl)-3-[4-[3-(hydroxymethyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]urea
CID 141360769
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305
1-[4-[3-amino-7-(methoxymethoxy)-1H-indazol-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11166445
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid (CID 139514364) is (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(O)CCCCCNC(=O)C[C@H](N)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid?
The InChIKey is OTLZQJFXUGMTOI-DCCUJTHKSA-N. The full InChI is InChI=1S/C31H36FN7O5/c1-18-9-14-22(32)24(16-18)37-31(44)36-20-12-10-19(11-13-20)21-6-5-7-25-28(21)29(34)38-39(25)27(41)8-3-2-4-15-35-26(40)17-23(33)30(42)43/h5-7,9-14,16,23,27,41H,2-4,8,15,17,33H2,1H3,(H2,34,38)(H,35,40)(H,42,43)(H2,36,37,44)/t23-,27?/m0/s1.
What are the key properties of (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid has a molecular weight of 605.67 g/mol, XLogP of 4.35, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139514364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).