(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

C28H30F6N6O11 — CID 87714240

IUPAC(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(CN=C(N)N)c2)c1
InChIInChI=1S/C24H28N6O7.2C2HF3O2/c25-21(26)15-5-4-14(9-18(31)23(35)36)19(10-15)37-12-17(6-7-20(32)33)30-22(34)16-3-1-2-13(8-16)11-29-24(27)28;2*3-2(4,5)1(6)7/h1-5,8,10,17H,6-7,9,11-12H2,(H3,25,26)(H,30,34)(H,32,33)(H,35,36)(H4,27,28,29);2*(H,6,7)/t17-;;/m1../s1
InChIKeyLNZFNZKOHMGTQI-ZEECNFPPSA-N
MW740.57 g/mol
LogP1.25
Rot. Bonds14

About (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87714240) has the molecular formula C28H30F6N6O11 and a molecular weight of 740.57 g/mol. Its IUPAC name is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87714240
Molecular FormulaC28H30F6N6O11
Molecular Weight740.57 g/mol
Exact Mass740.19
IUPAC Name(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(CN=C(N)N)c2)c1
InChIInChI=1S/C24H28N6O7.2C2HF3O2/c25-21(26)15-5-4-14(9-18(31)23(35)36)19(10-15)37-12-17(6-7-20(32)33)30-22(34)16-3-1-2-13(8-16)11-29-24(27)28;2*3-2(4,5)1(6)7/h1-5,8,10,17H,6-7,9,11-12H2,(H3,25,26)(H,30,34)(H,32,33)(H,35,36)(H4,27,28,29);2*(H,6,7)/t17-;;/m1../s1
InChIKeyLNZFNZKOHMGTQI-ZEECNFPPSA-N
XLogP1.25
TPSA318.87 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.57
LogP ≤ 51.25
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid
CID 21300505
5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid
CID 21300509
4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
CID 54121784
(3R)-4-(3-carbamimidoylphenoxy)-3-[(4-phenylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68831662
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87713830
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095
(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 10304224
4-[[3-(difluoromethoxy)benzoyl]amino]-5-phenylpentanoic acid
CID 120546950

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87714240) is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(CN=C(N)N)c2)c1.
What is the InChIKey of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LNZFNZKOHMGTQI-ZEECNFPPSA-N. The full InChI is InChI=1S/C24H28N6O7.2C2HF3O2/c25-21(26)15-5-4-14(9-18(31)23(35)36)19(10-15)37-12-17(6-7-20(32)33)30-22(34)16-3-1-2-13(8-16)11-29-24(27)28;2*3-2(4,5)1(6)7/h1-5,8,10,17H,6-7,9,11-12H2,(H3,25,26)(H,30,34)(H,32,33)(H,35,36)(H4,27,28,29);2*(H,6,7)/t17-;;/m1../s1.
What are the key properties of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 740.57 g/mol, XLogP of 1.25, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87714240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).