3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C33H35F6N5O13 — CID 118292818

IUPAC3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(CCC(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O9.2C2HF3O2/c30-28(31)32-19-3-1-18(2-4-19)27(41)42-20-5-6-21(17-7-10-34(11-8-17)12-9-24(35)36)22(13-20)23-14-29(43-33-23,15-25(37)38)16-26(39)40;2*3-2(4,5)1(6)7/h1-6,13,17H,7-12,14-16H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32);2*(H,6,7)
InChIKeyZESWGADDMPKGEQ-UHFFFAOYSA-N
MW823.65 g/mol
LogP3.54
Rot. Bonds12

About 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118292818) has the molecular formula C33H35F6N5O13 and a molecular weight of 823.65 g/mol. Its IUPAC name is 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118292818
Molecular FormulaC33H35F6N5O13
Molecular Weight823.65 g/mol
Exact Mass823.21
IUPAC Name3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(CCC(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H33N5O9.2C2HF3O2/c30-28(31)32-19-3-1-18(2-4-19)27(41)42-20-5-6-21(17-7-10-34(11-8-17)12-9-24(35)36)22(13-20)23-14-29(43-33-23,15-25(37)38)16-26(39)40;2*3-2(4,5)1(6)7/h1-6,13,17H,7-12,14-16H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32);2*(H,6,7)
InChIKeyZESWGADDMPKGEQ-UHFFFAOYSA-N
XLogP3.54
TPSA302.03 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.65
LogP ≤ 53.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 118292818) is 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(CCC(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZESWGADDMPKGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O9.2C2HF3O2/c30-28(31)32-19-3-1-18(2-4-19)27(41)42-20-5-6-21(17-7-10-34(11-8-17)12-9-24(35)36)22(13-20)23-14-29(43-33-23,15-25(37)38)16-26(39)40;2*3-2(4,5)1(6)7/h1-6,13,17H,7-12,14-16H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32);2*(H,6,7).
What are the key properties of 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 823.65 g/mol, XLogP of 3.54, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118292818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).