[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C50H54FN11O7 — CID 163221713

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)CCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C50H54FN11O7/c51-36-9-11-37(12-10-36)55-48(66)45(33-5-2-1-3-6-33)69-50(68)44-46(52)53-29-40(56-44)35-28-54-62(31-35)38-17-21-58(22-18-38)19-4-20-59-23-25-60(26-24-59)43(64)16-8-32-7-13-39-34(27-32)30-61(49(39)67)41-14-15-42(63)57-47(41)65/h1-3,5-7,9-13,27-29,31,38,41,45H,4,8,14-26,30H2,(H2,52,53)(H,55,66)(H,57,63,65)/t41?,45-/m1/s1
InChIKeySGNIORXOTBRUFC-YFVGKJKASA-N
MW940.05 g/mol
LogP4.16
Rot. Bonds15

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221713) has the molecular formula C50H54FN11O7 and a molecular weight of 940.05 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221713
Molecular FormulaC50H54FN11O7
Molecular Weight940.05 g/mol
Exact Mass939.42
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)CCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C50H54FN11O7/c51-36-9-11-37(12-10-36)55-48(66)45(33-5-2-1-3-6-33)69-50(68)44-46(52)53-29-40(56-44)35-28-54-62(31-35)38-17-21-58(22-18-38)19-4-20-59-23-25-60(26-24-59)43(64)16-8-32-7-13-39-34(27-32)30-61(49(39)67)41-14-15-42(63)57-47(41)65/h1-3,5-7,9-13,27-29,31,38,41,45H,4,8,14-26,30H2,(H2,52,53)(H,55,66)(H,57,63,65)/t41?,45-/m1/s1
InChIKeySGNIORXOTBRUFC-YFVGKJKASA-N
XLogP4.16
TPSA218.29 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.05
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221713) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)CCc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is SGNIORXOTBRUFC-YFVGKJKASA-N. The full InChI is InChI=1S/C50H54FN11O7/c51-36-9-11-37(12-10-36)55-48(66)45(33-5-2-1-3-6-33)69-50(68)44-46(52)53-29-40(56-44)35-28-54-62(31-35)38-17-21-58(22-18-38)19-4-20-59-23-25-60(26-24-59)43(64)16-8-32-7-13-39-34(27-32)30-61(49(39)67)41-14-15-42(63)57-47(41)65/h1-3,5-7,9-13,27-29,31,38,41,45H,4,8,14-26,30H2,(H2,52,53)(H,55,66)(H,57,63,65)/t41?,45-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 940.05 g/mol, XLogP of 4.16, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]propanoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).