4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

C30H32F2N4O4 — CID 58778907

IUPAC4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CNC4CCC(C(=O)O)CC4)c(F)c3o2)c2ccccc21
InChIInChI=1S/C30H32F2N4O4/c1-35-16-23(22-4-2-3-5-25(22)35)29-34-24-11-8-18(27(32)28(24)40-29)12-26(37)36-15-19(31)13-21(36)14-33-20-9-6-17(7-10-20)30(38)39/h2-5,8,11,16-17,19-21,33H,6-7,9-10,12-15H2,1H3,(H,38,39)/t17?,19-,20?,21-/m0/s1
InChIKeyRIBQPWWDVWJQAB-YXIVMFJDSA-N
MW550.61 g/mol
LogP4.84
Rot. Bonds7

About 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 58778907) has the molecular formula C30H32F2N4O4 and a molecular weight of 550.61 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID58778907
Molecular FormulaC30H32F2N4O4
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Name4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
SMILESCn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CNC4CCC(C(=O)O)CC4)c(F)c3o2)c2ccccc21
InChIInChI=1S/C30H32F2N4O4/c1-35-16-23(22-4-2-3-5-25(22)35)29-34-24-11-8-18(27(32)28(24)40-29)12-26(37)36-15-19(31)13-21(36)14-33-20-9-6-17(7-10-20)30(38)39/h2-5,8,11,16-17,19-21,33H,6-7,9-10,12-15H2,1H3,(H,38,39)/t17?,19-,20?,21-/m0/s1
InChIKeyRIBQPWWDVWJQAB-YXIVMFJDSA-N
XLogP4.84
TPSA100.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid (CID 58778907) is 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is Cn1cc(-c2nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CNC4CCC(C(=O)O)CC4)c(F)c3o2)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is RIBQPWWDVWJQAB-YXIVMFJDSA-N. The full InChI is InChI=1S/C30H32F2N4O4/c1-35-16-23(22-4-2-3-5-25(22)35)29-34-24-11-8-18(27(32)28(24)40-29)12-26(37)36-15-19(31)13-21(36)14-33-20-9-6-17(7-10-20)30(38)39/h2-5,8,11,16-17,19-21,33H,6-7,9-10,12-15H2,1H3,(H,38,39)/t17?,19-,20?,21-/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 550.61 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-[2-[7-fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).