(2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid

C31H38N4O6S — CID 57410586

IUPAC(2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)NC1(C(=O)N[C@@H](C)C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C31H38N4O6S/c1-19(29(39)40)32-30(41)31(17-22-11-5-6-12-23(22)18-31)35-28(38)25(14-4-3-9-15-42-20(2)36)34-27(37)26-16-21-10-7-8-13-24(21)33-26/h5-8,10-13,19,25-26,33H,3-4,9,14-18H2,1-2H3,(H,32,41)(H,34,37)(H,35,38)(H,39,40)/t19-,25-,26-/m0/s1
InChIKeyMXLYRDJDOQGTHW-CNVLFFCLSA-N
MW594.73 g/mol
LogP2.59
Rot. Bonds13

About (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid

(2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid (PubChem CID 57410586) has the molecular formula C31H38N4O6S and a molecular weight of 594.73 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid
PubChem CID57410586
Molecular FormulaC31H38N4O6S
Molecular Weight594.73 g/mol
Exact Mass594.25
IUPAC Name(2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid
SMILESCC(=O)SCCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)NC1(C(=O)N[C@@H](C)C(=O)O)Cc2ccccc2C1
InChIInChI=1S/C31H38N4O6S/c1-19(29(39)40)32-30(41)31(17-22-11-5-6-12-23(22)18-31)35-28(38)25(14-4-3-9-15-42-20(2)36)34-27(37)26-16-21-10-7-8-13-24(21)33-26/h5-8,10-13,19,25-26,33H,3-4,9,14-18H2,1-2H3,(H,32,41)(H,34,37)(H,35,38)(H,39,40)/t19-,25-,26-/m0/s1
InChIKeyMXLYRDJDOQGTHW-CNVLFFCLSA-N
XLogP2.59
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.73
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid (CID 57410586) is (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid is CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2N1)C(=O)NC1(C(=O)N[C@@H](C)C(=O)O)Cc2ccccc2C1.
What is the InChIKey of (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid?
The InChIKey is MXLYRDJDOQGTHW-CNVLFFCLSA-N. The full InChI is InChI=1S/C31H38N4O6S/c1-19(29(39)40)32-30(41)31(17-22-11-5-6-12-23(22)18-31)35-28(38)25(14-4-3-9-15-42-20(2)36)34-27(37)26-16-21-10-7-8-13-24(21)33-26/h5-8,10-13,19,25-26,33H,3-4,9,14-18H2,1-2H3,(H,32,41)(H,34,37)(H,35,38)(H,39,40)/t19-,25-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid?
(2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid has a molecular weight of 594.73 g/mol, XLogP of 2.59, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-7-acetylsulfanyl-2-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]heptanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 57410586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).