2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid

C28H29N7O7 — CID 158292540

IUPAC2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid
SMILESCC(=O)CN(CC(=O)O)Cc1ccn(-c2cc(-c3ccccc3)cc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1
InChIInChI=1S/C28H29N7O7/c1-19(36)13-32(16-26(37)38)14-22-7-9-34(30-22)24-11-21(20-5-3-2-4-6-20)12-25(29-24)35-10-8-23(31-35)15-33(17-27(39)40)18-28(41)42/h2-12H,13-18H2,1H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyGLNMZDWTSBRRMQ-UHFFFAOYSA-N
MW575.58 g/mol
LogP1.57
Rot. Bonds15

About 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid

2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid (PubChem CID 158292540) has the molecular formula C28H29N7O7 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid
PubChem CID158292540
Molecular FormulaC28H29N7O7
Molecular Weight575.58 g/mol
Exact Mass575.21
IUPAC Name2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid
SMILESCC(=O)CN(CC(=O)O)Cc1ccn(-c2cc(-c3ccccc3)cc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1
InChIInChI=1S/C28H29N7O7/c1-19(36)13-32(16-26(37)38)14-22-7-9-34(30-22)24-11-21(20-5-3-2-4-6-20)12-25(29-24)35-10-8-23(31-35)15-33(17-27(39)40)18-28(41)42/h2-12H,13-18H2,1H3,(H,37,38)(H,39,40)(H,41,42)
InChIKeyGLNMZDWTSBRRMQ-UHFFFAOYSA-N
XLogP1.57
TPSA183.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid?
The IUPAC name of 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid (CID 158292540) is 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid?
The canonical SMILES for 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid is CC(=O)CN(CC(=O)O)Cc1ccn(-c2cc(-c3ccccc3)cc(-n3ccc(CN(CC(=O)O)CC(=O)O)n3)n2)n1.
What is the InChIKey of 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid?
The InChIKey is GLNMZDWTSBRRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O7/c1-19(36)13-32(16-26(37)38)14-22-7-9-34(30-22)24-11-21(20-5-3-2-4-6-20)12-25(29-24)35-10-8-23(31-35)15-33(17-27(39)40)18-28(41)42/h2-12H,13-18H2,1H3,(H,37,38)(H,39,40)(H,41,42).
What are the key properties of 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid?
2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid has a molecular weight of 575.58 g/mol, XLogP of 1.57, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[6-[3-[[bis(carboxymethyl)amino]methyl]pyrazol-1-yl]-4-phenyl-2-pyridinyl]pyrazol-3-yl]methyl-(2-oxopropyl)amino]acetic acid is sourced from PubChem (CID 158292540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).