2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid

C37H43F2N9O6 — CID 138694871

IUPAC2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)C(N)C(=O)N1C[C@@H](CC(=O)O)C[C@H]1C(=O)NCc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C37H43F2N9O6/c1-37(2,3)31(40)36(53)47-17-22(13-29(49)50)12-27(47)34(52)43-16-21-6-8-24(9-7-21)48-18-25(30(46-48)32(38)39)44-33(51)26-19-54-35(45-26)23-10-11-41-28(14-23)42-15-20-4-5-20/h6-11,14,18-20,22,27,31-32H,4-5,12-13,15-17,40H2,1-3H3,(H,41,42)(H,43,52)(H,44,51)(H,49,50)/t22-,27+,31?/m1/s1
InChIKeyIXOBNJMTYYSKPB-RIXWGDDISA-N
MW747.80 g/mol
LogP4.62
Rot. Bonds14

About 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid

2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 138694871) has the molecular formula C37H43F2N9O6 and a molecular weight of 747.80 g/mol. Its IUPAC name is 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid
PubChem CID138694871
Molecular FormulaC37H43F2N9O6
Molecular Weight747.80 g/mol
Exact Mass747.33
IUPAC Name2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid
SMILESCC(C)(C)C(N)C(=O)N1C[C@@H](CC(=O)O)C[C@H]1C(=O)NCc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)cc1
InChIInChI=1S/C37H43F2N9O6/c1-37(2,3)31(40)36(53)47-17-22(13-29(49)50)12-27(47)34(52)43-16-21-6-8-24(9-7-21)48-18-25(30(46-48)32(38)39)44-33(51)26-19-54-35(45-26)23-10-11-41-28(14-23)42-15-20-4-5-20/h6-11,14,18-20,22,27,31-32H,4-5,12-13,15-17,40H2,1-3H3,(H,41,42)(H,43,52)(H,44,51)(H,49,50)/t22-,27+,31?/m1/s1
InChIKeyIXOBNJMTYYSKPB-RIXWGDDISA-N
XLogP4.62
TPSA210.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 54.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid (CID 138694871) is 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid is CC(C)(C)C(N)C(=O)N1C[C@@H](CC(=O)O)C[C@H]1C(=O)NCc1ccc(-n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)cc1.
What is the InChIKey of 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is IXOBNJMTYYSKPB-RIXWGDDISA-N. The full InChI is InChI=1S/C37H43F2N9O6/c1-37(2,3)31(40)36(53)47-17-22(13-29(49)50)12-27(47)34(52)43-16-21-6-8-24(9-7-21)48-18-25(30(46-48)32(38)39)44-33(51)26-19-54-35(45-26)23-10-11-41-28(14-23)42-15-20-4-5-20/h6-11,14,18-20,22,27,31-32H,4-5,12-13,15-17,40H2,1-3H3,(H,41,42)(H,43,52)(H,44,51)(H,49,50)/t22-,27+,31?/m1/s1.
What are the key properties of 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 747.80 g/mol, XLogP of 4.62, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-1-(2-amino-3,3-dimethylbutanoyl)-5-[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 138694871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).