2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid

C42H53N7O8S — CID 169232210

IUPAC2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCNC(=O)CCCCC3SC[C@@H]4CC[C@H]3NC(=O)N4)c2)cc1
InChIInChI=1S/C42H53N7O8S/c1-27-7-2-3-8-33(27)48-41(55)46-30-14-11-28(12-15-30)23-39(52)45-31-17-19-35(57-25-40(53)54)29(24-31)13-20-38(51)44-22-6-21-43-37(50)10-5-4-9-36-34-18-16-32(26-58-36)47-42(56)49-34/h2-3,7-8,11-12,14-15,17,19,24,32,34,36H,4-6,9-10,13,16,18,20-23,25-26H2,1H3,(H,43,50)(H,44,51)(H,45,52)(H,53,54)(H2,46,48,55)(H2,47,49,56)/t32-,34+,36?/m0/s1
InChIKeyRXGAVHFRZFHDOB-MAWZVSAGSA-N
MW815.99 g/mol
LogP5.34
Rot. Bonds20

About 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid

2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid (PubChem CID 169232210) has the molecular formula C42H53N7O8S and a molecular weight of 815.99 g/mol. Its IUPAC name is 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid
PubChem CID169232210
Molecular FormulaC42H53N7O8S
Molecular Weight815.99 g/mol
Exact Mass815.37
IUPAC Name2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCNC(=O)CCCCC3SC[C@@H]4CC[C@H]3NC(=O)N4)c2)cc1
InChIInChI=1S/C42H53N7O8S/c1-27-7-2-3-8-33(27)48-41(55)46-30-14-11-28(12-15-30)23-39(52)45-31-17-19-35(57-25-40(53)54)29(24-31)13-20-38(51)44-22-6-21-43-37(50)10-5-4-9-36-34-18-16-32(26-58-36)47-42(56)49-34/h2-3,7-8,11-12,14-15,17,19,24,32,34,36H,4-6,9-10,13,16,18,20-23,25-26H2,1H3,(H,43,50)(H,44,51)(H,45,52)(H,53,54)(H2,46,48,55)(H2,47,49,56)/t32-,34+,36?/m0/s1
InChIKeyRXGAVHFRZFHDOB-MAWZVSAGSA-N
XLogP5.34
TPSA216.09 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.99
LogP ≤ 55.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[3-[12-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]dodecylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
CID 56835098
2-[2-[3-(12-Aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 57397873
2-[2-[3-[2-[2-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
CID 57396073
2-[2-[3-(Benzylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
CID 90667320
2-[4-[[2-[4-[(2,6-Dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-(2-phenylethylamino)propyl]phenoxy]acetic acid
CID 90667321
2-[2-[3-[2-[2-[2-[2-[2-(2-Aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
CID 57396074
2-[2-[3-(12-Aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
CID 57397874
2-[2-[3-[3-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propylamino]-3-oxopropyl]-4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
CID 170288399

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid (CID 169232210) is 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCNC(=O)CCCCC3SC[C@@H]4CC[C@H]3NC(=O)N4)c2)cc1.
What is the InChIKey of 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid?
The InChIKey is RXGAVHFRZFHDOB-MAWZVSAGSA-N. The full InChI is InChI=1S/C42H53N7O8S/c1-27-7-2-3-8-33(27)48-41(55)46-30-14-11-28(12-15-30)23-39(52)45-31-17-19-35(57-25-40(53)54)29(24-31)13-20-38(51)44-22-6-21-43-37(50)10-5-4-9-36-34-18-16-32(26-58-36)47-42(56)49-34/h2-3,7-8,11-12,14-15,17,19,24,32,34,36H,4-6,9-10,13,16,18,20-23,25-26H2,1H3,(H,43,50)(H,44,51)(H,45,52)(H,53,54)(H2,46,48,55)(H2,47,49,56)/t32-,34+,36?/m0/s1.
What are the key properties of 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid?
2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid has a molecular weight of 815.99 g/mol, XLogP of 5.34, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2-[3-oxo-3-[3-[5-[(1S,5R)-3-oxo-7-thia-2,4-diazabicyclo[3.3.2]decan-6-yl]pentanoylamino]propylamino]propyl]phenoxy]acetic acid is sourced from PubChem (CID 169232210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).