3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid

C24H31IN5O7P — CID 59903430

IUPAC3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid
SMILESC[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1ccc(N=[N+]=[N-])c([125I])c1O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(12-16)24(34)35)28-13-18(31)14-38(36,37)11-4-2-3-10-27-23(33)19-8-9-20(29-30-26)21(25)22(19)32/h5-9,12,15,18,28,31-32H,2-4,10-11,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1/i25-2
InChIKeyYBWIBRTXOVHHRG-DQPKGEOYSA-N
MW657.42 g/mol
LogP4.52
Rot. Bonds15

About 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid

3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid (PubChem CID 59903430) has the molecular formula C24H31IN5O7P and a molecular weight of 657.42 g/mol. Its IUPAC name is 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid
PubChem CID59903430
Molecular FormulaC24H31IN5O7P
Molecular Weight657.42 g/mol
Exact Mass657.10
IUPAC Name3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid
SMILESC[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1ccc(N=[N+]=[N-])c([125I])c1O)c1cccc(C(=O)O)c1
InChIInChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(12-16)24(34)35)28-13-18(31)14-38(36,37)11-4-2-3-10-27-23(33)19-8-9-20(29-30-26)21(25)22(19)32/h5-9,12,15,18,28,31-32H,2-4,10-11,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1/i25-2
InChIKeyYBWIBRTXOVHHRG-DQPKGEOYSA-N
XLogP4.52
TPSA204.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.42
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic 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-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid?
The IUPAC name of 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid (CID 59903430) is 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid.
What is the SMILES notation for 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid?
The canonical SMILES for 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid is C[C@@H](NC[C@H](O)CP(=O)(O)CCCCCNC(=O)c1ccc(N=[N+]=[N-])c([125I])c1O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid?
The InChIKey is YBWIBRTXOVHHRG-DQPKGEOYSA-N. The full InChI is InChI=1S/C24H31IN5O7P/c1-15(16-6-5-7-17(12-16)24(34)35)28-13-18(31)14-38(36,37)11-4-2-3-10-27-23(33)19-8-9-20(29-30-26)21(25)22(19)32/h5-9,12,15,18,28,31-32H,2-4,10-11,13-14H2,1H3,(H,27,33)(H,34,35)(H,36,37)/t15-,18+/m1/s1/i25-2.
What are the key properties of 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid?
3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid has a molecular weight of 657.42 g/mol, XLogP of 4.52, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[(2S)-3-[5-[(4-azido-2-hydroxy-3-(125I)iodobenzoyl)amino]pentyl-hydroxyphosphoryl]-2-hydroxypropyl]amino]ethyl](125I)benzoic acid is sourced from PubChem (CID 59903430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).