2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid

C30H35F2N5O7 — CID 20710849

IUPAC2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C30H35F2N5O7/c1-29(2,3)44-28(42)36-30(4,5)27(41)34-22(16-43-15-18-9-7-6-8-10-18)25(38)35-23-14-37(17-33-23)24(26(39)40)19-11-12-20(31)21(32)13-19/h6-14,17,22,24H,15-16H2,1-5H3,(H,34,41)(H,35,38)(H,36,42)(H,39,40)
InChIKeyHNPPHDYBQDDPDT-UHFFFAOYSA-N
MW615.63 g/mol
LogP3.78
Rot. Bonds12

About 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid

2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid (PubChem CID 20710849) has the molecular formula C30H35F2N5O7 and a molecular weight of 615.63 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
PubChem CID20710849
Molecular FormulaC30H35F2N5O7
Molecular Weight615.63 g/mol
Exact Mass615.25
IUPAC Name2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C30H35F2N5O7/c1-29(2,3)44-28(42)36-30(4,5)27(41)34-22(16-43-15-18-9-7-6-8-10-18)25(38)35-23-14-37(17-33-23)24(26(39)40)19-11-12-20(31)21(32)13-19/h6-14,17,22,24H,15-16H2,1-5H3,(H,34,41)(H,35,38)(H,36,42)(H,39,40)
InChIKeyHNPPHDYBQDDPDT-UHFFFAOYSA-N
XLogP3.78
TPSA160.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.63
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid (CID 20710849) is 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid is CC(C)(C)OC(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C(C(=O)O)c2ccc(F)c(F)c2)cn1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
The InChIKey is HNPPHDYBQDDPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N5O7/c1-29(2,3)44-28(42)36-30(4,5)27(41)34-22(16-43-15-18-9-7-6-8-10-18)25(38)35-23-14-37(17-33-23)24(26(39)40)19-11-12-20(31)21(32)13-19/h6-14,17,22,24H,15-16H2,1-5H3,(H,34,41)(H,35,38)(H,36,42)(H,39,40).
What are the key properties of 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid?
2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid has a molecular weight of 615.63 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetic acid is sourced from PubChem (CID 20710849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).