(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid

C26H24FN7O5S — CID 146335602

IUPAC(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)SNC(=O)C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C26H24FN7O5S/c1-13-5-10-17(27)19(11-13)31-25(38)30-15-8-6-14(7-9-15)16-3-2-4-20-22(16)23(29)32-34(20)26(39)40-33-21(35)12-18(28)24(36)37/h2-11,18H,12,28H2,1H3,(H2,29,32)(H,33,35)(H,36,37)(H2,30,31,38)/t18-/m0/s1
InChIKeyITFBWBFWUMLJCN-SFHVURJKSA-N
MW565.59 g/mol
LogP3.91
Rot. Bonds6

About (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid

(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid (PubChem CID 146335602) has the molecular formula C26H24FN7O5S and a molecular weight of 565.59 g/mol. Its IUPAC name is (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid
PubChem CID146335602
Molecular FormulaC26H24FN7O5S
Molecular Weight565.59 g/mol
Exact Mass565.15
IUPAC Name(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)SNC(=O)C[C@H](N)C(=O)O)cc2)c1
InChIInChI=1S/C26H24FN7O5S/c1-13-5-10-17(27)19(11-13)31-25(38)30-15-8-6-14(7-9-15)16-3-2-4-20-22(16)23(29)32-34(20)26(39)40-33-21(35)12-18(28)24(36)37/h2-11,18H,12,28H2,1H3,(H2,29,32)(H,33,35)(H,36,37)(H2,30,31,38)/t18-/m0/s1
InChIKeyITFBWBFWUMLJCN-SFHVURJKSA-N
XLogP3.91
TPSA194.46 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(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
(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
CID 157359086
(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
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-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid (CID 146335602) is (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)SNC(=O)C[C@H](N)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid?
The InChIKey is ITFBWBFWUMLJCN-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24FN7O5S/c1-13-5-10-17(27)19(11-13)31-25(38)30-15-8-6-14(7-9-15)16-3-2-4-20-22(16)23(29)32-34(20)26(39)40-33-21(35)12-18(28)24(36)37/h2-11,18H,12,28H2,1H3,(H2,29,32)(H,33,35)(H,36,37)(H2,30,31,38)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid?
(2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid has a molecular weight of 565.59 g/mol, XLogP of 3.91, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazole-1-carbonyl]sulfanylamino]-4-oxobutanoic acid is sourced from PubChem (CID 146335602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).