2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid

C47H58F2N10O8 — CID 146599366

IUPAC2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid
SMILESCN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)CC(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C47H58F2N10O8/c1-56(25-32(46(63)64)8-5-21-66-20-4-7-30-6-3-9-36-41(30)57(2)47(65)59(36)37-16-17-39(60)54-44(37)62)24-29-12-14-33(15-13-29)58-26-34(40(55-58)42(48)49)52-43(61)35-27-67-45(53-35)31-18-19-50-38(22-31)51-23-28-10-11-28/h3,6,9,18-19,22,26-29,32-33,37,42H,4-5,7-8,10-17,20-21,23-25H2,1-2H3,(H,50,51)(H,52,61)(H,63,64)(H,54,60,62)
InChIKeyHYUBPZIOBFMDCY-UHFFFAOYSA-N
MW929.04 g/mol
LogP6.37
Rot. Bonds22

About 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid

2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid (PubChem CID 146599366) has the molecular formula C47H58F2N10O8 and a molecular weight of 929.04 g/mol. Its IUPAC name is 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid.

Molecular Properties

Compound Name2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid
PubChem CID146599366
Molecular FormulaC47H58F2N10O8
Molecular Weight929.04 g/mol
Exact Mass928.44
IUPAC Name2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid
SMILESCN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)CC(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C47H58F2N10O8/c1-56(25-32(46(63)64)8-5-21-66-20-4-7-30-6-3-9-36-41(30)57(2)47(65)59(36)37-16-17-39(60)54-44(37)62)24-29-12-14-33(15-13-29)58-26-34(40(55-58)42(48)49)52-43(61)35-27-67-45(53-35)31-18-19-50-38(22-31)51-23-28-10-11-28/h3,6,9,18-19,22,26-29,32-33,37,42H,4-5,7-8,10-17,20-21,23-25H2,1-2H3,(H,50,51)(H,52,61)(H,63,64)(H,54,60,62)
InChIKeyHYUBPZIOBFMDCY-UHFFFAOYSA-N
XLogP6.37
TPSA220.74 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid?
The IUPAC name of 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid (CID 146599366) is 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid.
What is the SMILES notation for 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid?
The canonical SMILES for 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid is CN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)CC(CCCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)NC1=O)C(=O)O.
What is the InChIKey of 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid?
The InChIKey is HYUBPZIOBFMDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F2N10O8/c1-56(25-32(46(63)64)8-5-21-66-20-4-7-30-6-3-9-36-41(30)57(2)47(65)59(36)37-16-17-39(60)54-44(37)62)24-29-12-14-33(15-13-29)58-26-34(40(55-58)42(48)49)52-43(61)35-27-67-45(53-35)31-18-19-50-38(22-31)51-23-28-10-11-28/h3,6,9,18-19,22,26-29,32-33,37,42H,4-5,7-8,10-17,20-21,23-25H2,1-2H3,(H,50,51)(H,52,61)(H,63,64)(H,54,60,62).
What are the key properties of 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid?
2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid has a molecular weight of 929.04 g/mol, XLogP of 6.37, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid is sourced from PubChem (CID 146599366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).