3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid

C30H44F3N5O13 — CID 159938009

IUPAC3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](N)C(=O)NOc1ccc(CNC(=O)CN(CCC(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H43N5O11.C2HF3O2/c1-18(2)11-22(29)28(43)31-44-21-5-3-19(4-6-21)14-30-23(34)15-32(8-7-20(12-24(35)36)13-25(37)38)9-10-33(16-26(39)40)17-27(41)42;3-2(4,5)1(6)7/h3-6,18,20,22H,7-17,29H2,1-2H3,(H,30,34)(H,31,43)(H,35,36)(H,37,38)(H,39,40)(H,41,42);(H,6,7)/t22-;/m1./s1
InChIKeyLXDCLGSPBMIXQN-VZYDHVRKSA-N
MW739.70 g/mol
LogP0.45
Rot. Bonds23

About 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid

3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 159938009) has the molecular formula C30H44F3N5O13 and a molecular weight of 739.70 g/mol. Its IUPAC name is 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID159938009
Molecular FormulaC30H44F3N5O13
Molecular Weight739.70 g/mol
Exact Mass739.29
IUPAC Name3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@@H](N)C(=O)NOc1ccc(CNC(=O)CN(CCC(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H43N5O11.C2HF3O2/c1-18(2)11-22(29)28(43)31-44-21-5-3-19(4-6-21)14-30-23(34)15-32(8-7-20(12-24(35)36)13-25(37)38)9-10-33(16-26(39)40)17-27(41)42;3-2(4,5)1(6)7/h3-6,18,20,22H,7-17,29H2,1-2H3,(H,30,34)(H,31,43)(H,35,36)(H,37,38)(H,39,40)(H,41,42);(H,6,7)/t22-;/m1./s1
InChIKeyLXDCLGSPBMIXQN-VZYDHVRKSA-N
XLogP0.45
TPSA286.43 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.70
LogP ≤ 50.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid (CID 159938009) is 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid is CC(C)C[C@@H](N)C(=O)NOc1ccc(CNC(=O)CN(CCC(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LXDCLGSPBMIXQN-VZYDHVRKSA-N. The full InChI is InChI=1S/C28H43N5O11.C2HF3O2/c1-18(2)11-22(29)28(43)31-44-21-5-3-19(4-6-21)14-30-23(34)15-32(8-7-20(12-24(35)36)13-25(37)38)9-10-33(16-26(39)40)17-27(41)42;3-2(4,5)1(6)7/h3-6,18,20,22H,7-17,29H2,1-2H3,(H,30,34)(H,31,43)(H,35,36)(H,37,38)(H,39,40)(H,41,42);(H,6,7)/t22-;/m1./s1.
What are the key properties of 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid?
3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 739.70 g/mol, XLogP of 0.45, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[[4-[[(2R)-2-amino-4-methylpentanoyl]amino]oxyphenyl]methylamino]-2-oxoethyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]ethyl]pentanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159938009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).