(2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid

C23H26IN7O6S — CID 177448301

IUPAC(2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)O)c1cnc2ccc(OCCNC3=NCCCN3)cn12
InChIInChI=1S/C23H26IN7O6S/c24-15-2-5-17(6-3-15)38(35,36)30-18(22(33)34)12-29-21(32)19-13-28-20-7-4-16(14-31(19)20)37-11-10-27-23-25-8-1-9-26-23/h2-7,13-14,18,30H,1,8-12H2,(H,29,32)(H,33,34)(H2,25,26,27)/t18-/m0/s1
InChIKeyQDVXRIWFTBHUHQ-SFHVURJKSA-N
MW655.48 g/mol
LogP0.42
Rot. Bonds11

About (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid

(2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 177448301) has the molecular formula C23H26IN7O6S and a molecular weight of 655.48 g/mol. Its IUPAC name is (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid
PubChem CID177448301
Molecular FormulaC23H26IN7O6S
Molecular Weight655.48 g/mol
Exact Mass655.07
IUPAC Name(2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)O)c1cnc2ccc(OCCNC3=NCCCN3)cn12
InChIInChI=1S/C23H26IN7O6S/c24-15-2-5-17(6-3-15)38(35,36)30-18(22(33)34)12-29-21(32)19-13-28-20-7-4-16(14-31(19)20)37-11-10-27-23-25-8-1-9-26-23/h2-7,13-14,18,30H,1,8-12H2,(H,29,32)(H,33,34)(H2,25,26,27)/t18-/m0/s1
InChIKeyQDVXRIWFTBHUHQ-SFHVURJKSA-N
XLogP0.42
TPSA175.52 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.48
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid (CID 177448301) is (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccc(I)cc1)C(=O)O)c1cnc2ccc(OCCNC3=NCCCN3)cn12.
What is the InChIKey of (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid?
The InChIKey is QDVXRIWFTBHUHQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26IN7O6S/c24-15-2-5-17(6-3-15)38(35,36)30-18(22(33)34)12-29-21(32)19-13-28-20-7-4-16(14-31(19)20)37-11-10-27-23-25-8-1-9-26-23/h2-7,13-14,18,30H,1,8-12H2,(H,29,32)(H,33,34)(H2,25,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid?
(2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 655.48 g/mol, XLogP of 0.42, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-iodophenyl)sulfonylamino]-3-[[6-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]imidazo[1,2-a]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177448301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).