2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid

C29H33F2N9O5 — CID 135845384

IUPAC2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(CCCN=C(N)N)C(=O)O)c2F)c1
InChIInChI=1S/C29H33F2N9O5/c1-39-12-11-36-25(39)16-5-3-6-17(13-16)44-26-21(30)23(40(2)18(28(42)43)7-4-10-37-29(34)35)22(31)27(38-26)45-20-14-15(24(32)33)8-9-19(20)41/h3,5-6,8-9,13-14,18,41H,4,7,10-12H2,1-2H3,(H3,32,33)(H,42,43)(H4,34,35,37)
InChIKeyBFDHMUZITAFWDK-UHFFFAOYSA-N
MW625.64 g/mol
LogP2.57
Rot. Bonds13

About 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 135845384) has the molecular formula C29H33F2N9O5 and a molecular weight of 625.64 g/mol. Its IUPAC name is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID135845384
Molecular FormulaC29H33F2N9O5
Molecular Weight625.64 g/mol
Exact Mass625.26
IUPAC Name2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid
SMILES[H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(CCCN=C(N)N)C(=O)O)c2F)c1
InChIInChI=1S/C29H33F2N9O5/c1-39-12-11-36-25(39)16-5-3-6-17(13-16)44-26-21(30)23(40(2)18(28(42)43)7-4-10-37-29(34)35)22(31)27(38-26)45-20-14-15(24(32)33)8-9-19(20)41/h3,5-6,8-9,13-14,18,41H,4,7,10-12H2,1-2H3,(H3,32,33)(H,42,43)(H4,34,35,37)
InChIKeyBFDHMUZITAFWDK-UHFFFAOYSA-N
XLogP2.57
TPSA221.99 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 135845384) is 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid is [H]/N=C(\N)c1ccc(O)c(Oc2nc(Oc3cccc(C4=NCCN4C)c3)c(F)c(N(C)C(CCCN=C(N)N)C(=O)O)c2F)c1.
What is the InChIKey of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is BFDHMUZITAFWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N9O5/c1-39-12-11-36-25(39)16-5-3-6-17(13-16)44-26-21(30)23(40(2)18(28(42)43)7-4-10-37-29(34)35)22(31)27(38-26)45-20-14-15(24(32)33)8-9-19(20)41/h3,5-6,8-9,13-14,18,41H,4,7,10-12H2,1-2H3,(H3,32,33)(H,42,43)(H4,34,35,37).
What are the key properties of 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid?
2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 625.64 g/mol, XLogP of 2.57, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 135845384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).