3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid

C39H56N6O10S — CID 175149121

IUPAC3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
SMILESCC(C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)CCOCCOCCC(=O)O)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H56N6O10S/c1-25(44(5)38(52)55-39(2,3)4)33(49)41-32(27-15-10-7-11-16-27)36(51)45-20-12-17-28(45)34(50)43-35-31(26-13-8-6-9-14-26)42-37(56-35)40-29(46)18-21-53-23-24-54-22-19-30(47)48/h6,8-9,13-14,25,27-28,32H,7,10-12,15-24H2,1-5H3,(H,41,49)(H,43,50)(H,47,48)(H,40,42,46)
InChIKeyVLDNCCNQQBSLQO-UHFFFAOYSA-N
MW800.98 g/mol
LogP4.90
Rot. Bonds18

About 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid

3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid (PubChem CID 175149121) has the molecular formula C39H56N6O10S and a molecular weight of 800.98 g/mol. Its IUPAC name is 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
PubChem CID175149121
Molecular FormulaC39H56N6O10S
Molecular Weight800.98 g/mol
Exact Mass800.38
IUPAC Name3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid
SMILESCC(C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)CCOCCOCCC(=O)O)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H56N6O10S/c1-25(44(5)38(52)55-39(2,3)4)33(49)41-32(27-15-10-7-11-16-27)36(51)45-20-12-17-28(45)34(50)43-35-31(26-13-8-6-9-14-26)42-37(56-35)40-29(46)18-21-53-23-24-54-22-19-30(47)48/h6,8-9,13-14,25,27-28,32H,7,10-12,15-24H2,1-5H3,(H,41,49)(H,43,50)(H,47,48)(H,40,42,46)
InChIKeyVLDNCCNQQBSLQO-UHFFFAOYSA-N
XLogP4.90
TPSA205.80 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.98
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid (CID 175149121) is 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid is CC(C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(NC(=O)CCOCCOCCC(=O)O)nc1-c1ccccc1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?
The InChIKey is VLDNCCNQQBSLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O10S/c1-25(44(5)38(52)55-39(2,3)4)33(49)41-32(27-15-10-7-11-16-27)36(51)45-20-12-17-28(45)34(50)43-35-31(26-13-8-6-9-14-26)42-37(56-35)40-29(46)18-21-53-23-24-54-22-19-30(47)48/h6,8-9,13-14,25,27-28,32H,7,10-12,15-24H2,1-5H3,(H,41,49)(H,43,50)(H,47,48)(H,40,42,46).
What are the key properties of 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid?
3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid has a molecular weight of 800.98 g/mol, XLogP of 4.90, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[5-[[1-[2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazol-2-yl]amino]-3-oxopropoxy]ethoxy]propanoic acid is sourced from PubChem (CID 175149121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).