(2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C39H46F2N8O8 — CID 138695243

IUPAC(2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(CNC(=O)[C@@]5(C(C)(C)C)C[C@@H](O)CN5C(=O)O)cc4)nc3C(F)F)co2)ccn1
InChIInChI=1S/C39H46F2N8O8/c1-37(2,3)39(16-26(50)19-48(39)35(53)54)34(52)43-17-22-9-11-25(12-10-22)49-20-27(30(46-49)31(40)41)44-32(51)28-21-56-33(45-28)24-13-14-42-29(15-24)47(18-23-7-8-23)36(55)57-38(4,5)6/h9-15,20-21,23,26,31,50H,7-8,16-19H2,1-6H3,(H,43,52)(H,44,51)(H,53,54)/t26-,39-/m1/s1
InChIKeyRPJXGUCMEMTNAD-FMARWTIOSA-N
MW792.84 g/mol
LogP6.41
Rot. Bonds11

About (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 138695243) has the molecular formula C39H46F2N8O8 and a molecular weight of 792.84 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID138695243
Molecular FormulaC39H46F2N8O8
Molecular Weight792.84 g/mol
Exact Mass792.34
IUPAC Name(2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(CNC(=O)[C@@]5(C(C)(C)C)C[C@@H](O)CN5C(=O)O)cc4)nc3C(F)F)co2)ccn1
InChIInChI=1S/C39H46F2N8O8/c1-37(2,3)39(16-26(50)19-48(39)35(53)54)34(52)43-17-22-9-11-25(12-10-22)49-20-27(30(46-49)31(40)41)44-32(51)28-21-56-33(45-28)24-13-14-42-29(15-24)47(18-23-7-8-23)36(55)57-38(4,5)6/h9-15,20-21,23,26,31,50H,7-8,16-19H2,1-6H3,(H,43,52)(H,44,51)(H,53,54)/t26-,39-/m1/s1
InChIKeyRPJXGUCMEMTNAD-FMARWTIOSA-N
XLogP6.41
TPSA205.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 138695243) is (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2nc(C(=O)Nc3cn(-c4ccc(CNC(=O)[C@@]5(C(C)(C)C)C[C@@H](O)CN5C(=O)O)cc4)nc3C(F)F)co2)ccn1.
What is the InChIKey of (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is RPJXGUCMEMTNAD-FMARWTIOSA-N. The full InChI is InChI=1S/C39H46F2N8O8/c1-37(2,3)39(16-26(50)19-48(39)35(53)54)34(52)43-17-22-9-11-25(12-10-22)49-20-27(30(46-49)31(40)41)44-32(51)28-21-56-33(45-28)24-13-14-42-29(15-24)47(18-23-7-8-23)36(55)57-38(4,5)6/h9-15,20-21,23,26,31,50H,7-8,16-19H2,1-6H3,(H,43,52)(H,44,51)(H,53,54)/t26-,39-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 792.84 g/mol, XLogP of 6.41, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-2-[[4-[4-[[2-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 138695243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).