2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid

C32H44FN5O7 — CID 153399473

IUPAC2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)O)c3cc(F)ccc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44FN5O7/c1-19(35(5)31(44)45-32(2,3)4)27(39)34-25(20-10-8-7-9-11-20)28(40)37-14-16-38(17-15-37)29(41)26-24(30(42)43)22-18-21(33)12-13-23(22)36(26)6/h12-13,18-20,25H,7-11,14-17H2,1-6H3,(H,34,39)(H,42,43)/t19-,25-/m0/s1
InChIKeyZXFATYRIZQKOOC-DFBJGRDBSA-N
MW629.73 g/mol
LogP3.62
Rot. Bonds7

About 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid

2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid (PubChem CID 153399473) has the molecular formula C32H44FN5O7 and a molecular weight of 629.73 g/mol. Its IUPAC name is 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid
PubChem CID153399473
Molecular FormulaC32H44FN5O7
Molecular Weight629.73 g/mol
Exact Mass629.32
IUPAC Name2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)O)c3cc(F)ccc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C32H44FN5O7/c1-19(35(5)31(44)45-32(2,3)4)27(39)34-25(20-10-8-7-9-11-20)28(40)37-14-16-38(17-15-37)29(41)26-24(30(42)43)22-18-21(33)12-13-23(22)36(26)6/h12-13,18-20,25H,7-11,14-17H2,1-6H3,(H,34,39)(H,42,43)/t19-,25-/m0/s1
InChIKeyZXFATYRIZQKOOC-DFBJGRDBSA-N
XLogP3.62
TPSA141.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.73
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid?
The IUPAC name of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid (CID 153399473) is 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid.
What is the SMILES notation for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid?
The canonical SMILES for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid is C[C@@H](C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)O)c3cc(F)ccc3n2C)CC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid?
The InChIKey is ZXFATYRIZQKOOC-DFBJGRDBSA-N. The full InChI is InChI=1S/C32H44FN5O7/c1-19(35(5)31(44)45-32(2,3)4)27(39)34-25(20-10-8-7-9-11-20)28(40)37-14-16-38(17-15-37)29(41)26-24(30(42)43)22-18-21(33)12-13-23(22)36(26)6/h12-13,18-20,25H,7-11,14-17H2,1-6H3,(H,34,39)(H,42,43)/t19-,25-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid?
2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid has a molecular weight of 629.73 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carbonyl]-5-fluoro-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 153399473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).