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

C32H34F3N5O12 — CID 118292761

IUPAC4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(C(=O)CCC(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O10.C2HF3O2/c31-29(32)33-19-3-1-18(2-4-19)28(43)44-20-5-6-21(17-9-11-35(12-10-17)24(36)7-8-25(37)38)22(13-20)23-14-30(45-34-23,15-26(39)40)16-27(41)42;3-2(4,5)1(6)7/h1-6,13,17H,7-12,14-16H2,(H,37,38)(H,39,40)(H,41,42)(H4,31,32,33);(H,6,7)
InChIKeyNWKBJOXMRYGMEN-UHFFFAOYSA-N
MW737.64 g/mol
LogP2.83
Rot. Bonds12

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

4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 118292761) has the molecular formula C32H34F3N5O12 and a molecular weight of 737.64 g/mol. Its IUPAC name is 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID118292761
Molecular FormulaC32H34F3N5O12
Molecular Weight737.64 g/mol
Exact Mass737.22
IUPAC Name4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(C(=O)CCC(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N5O10.C2HF3O2/c31-29(32)33-19-3-1-18(2-4-19)28(43)44-20-5-6-21(17-9-11-35(12-10-17)24(36)7-8-25(37)38)22(13-20)23-14-30(45-34-23,15-26(39)40)16-27(41)42;3-2(4,5)1(6)7/h1-6,13,17H,7-12,14-16H2,(H,37,38)(H,39,40)(H,41,42)(H4,31,32,33);(H,6,7)
InChIKeyNWKBJOXMRYGMEN-UHFFFAOYSA-N
XLogP2.83
TPSA281.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.64
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 118292761) is 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(C3CCN(C(=O)CCC(=O)O)CC3)c(C3=NOC(CC(=O)O)(CC(=O)O)C3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NWKBJOXMRYGMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O10.C2HF3O2/c31-29(32)33-19-3-1-18(2-4-19)28(43)44-20-5-6-21(17-9-11-35(12-10-17)24(36)7-8-25(37)38)22(13-20)23-14-30(45-34-23,15-26(39)40)16-27(41)42;3-2(4,5)1(6)7/h1-6,13,17H,7-12,14-16H2,(H,37,38)(H,39,40)(H,41,42)(H4,31,32,33);(H,6,7).
What are the key properties of 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 737.64 g/mol, XLogP of 2.83, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]piperidin-1-yl]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118292761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).