(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

C38H45FN8O7 — CID 146335567

IUPAC(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
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)CCCCCCC(=O)NCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc2)c1
InChIInChI=1S/C38H45FN8O7/c1-23-13-18-27(39)29(22-23)45-38(54)43-25-16-14-24(15-17-25)26-8-6-9-30-35(26)36(41)46-47(30)34(51)12-5-3-2-4-10-32(49)42-21-7-11-33(50)44-28(37(52)53)19-20-31(40)48/h6,8-9,13-18,22,28H,2-5,7,10-12,19-21H2,1H3,(H2,40,48)(H2,41,46)(H,42,49)(H,44,50)(H,52,53)(H2,43,45,54)/t28-/m0/s1
InChIKeySOVXWAOJZYMXGR-NDEPHWFRSA-N
MW744.83 g/mol
LogP5.09
Rot. Bonds19

About (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

(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 (PubChem CID 146335567) has the molecular formula C38H45FN8O7 and a molecular weight of 744.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146335567
Molecular FormulaC38H45FN8O7
Molecular Weight744.83 g/mol
Exact Mass744.34
IUPAC Name(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
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)CCCCCCC(=O)NCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc2)c1
InChIInChI=1S/C38H45FN8O7/c1-23-13-18-27(39)29(22-23)45-38(54)43-25-16-14-24(15-17-25)26-8-6-9-30-35(26)36(41)46-47(30)34(51)12-5-3-2-4-10-32(49)42-21-7-11-33(50)44-28(37(52)53)19-20-31(40)48/h6,8-9,13-18,22,28H,2-5,7,10-12,19-21H2,1H3,(H2,40,48)(H2,41,46)(H,42,49)(H,44,50)(H,52,53)(H2,43,45,54)/t28-/m0/s1
InChIKeySOVXWAOJZYMXGR-NDEPHWFRSA-N
XLogP5.09
TPSA240.63 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.83
LogP ≤ 55.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C(=O)CCCCCCC(=O)NCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O)cc2)c1.
What is the InChIKey of (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?
The InChIKey is SOVXWAOJZYMXGR-NDEPHWFRSA-N. The full InChI is InChI=1S/C38H45FN8O7/c1-23-13-18-27(39)29(22-23)45-38(54)43-25-16-14-24(15-17-25)26-8-6-9-30-35(26)36(41)46-47(30)34(51)12-5-3-2-4-10-32(49)42-21-7-11-33(50)44-28(37(52)53)19-20-31(40)48/h6,8-9,13-18,22,28H,2-5,7,10-12,19-21H2,1H3,(H2,40,48)(H2,41,46)(H,42,49)(H,44,50)(H,52,53)(H2,43,45,54)/t28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 744.83 g/mol, XLogP of 5.09, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146335567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).