6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid

C34H36N6O8 — CID 67609615

IUPAC6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)O)nc1CC(N)(Cc1nc(C(=O)O)ccc1C)C(N)(Cc1nc(C(=O)O)ccc1C)Cc1nc(C(=O)O)ccc1C
InChIInChI=1S/C34H36N6O8/c1-17-5-9-21(29(41)42)37-25(17)13-33(35,14-26-18(2)6-10-22(38-26)30(43)44)34(36,15-27-19(3)7-11-23(39-27)31(45)46)16-28-20(4)8-12-24(40-28)32(47)48/h5-12H,13-16,35-36H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyKRUOQSIPLRTYOB-UHFFFAOYSA-N
MW656.70 g/mol
LogP2.96
Rot. Bonds13

About 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid

6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid (PubChem CID 67609615) has the molecular formula C34H36N6O8 and a molecular weight of 656.70 g/mol. Its IUPAC name is 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid
PubChem CID67609615
Molecular FormulaC34H36N6O8
Molecular Weight656.70 g/mol
Exact Mass656.26
IUPAC Name6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1ccc(C(=O)O)nc1CC(N)(Cc1nc(C(=O)O)ccc1C)C(N)(Cc1nc(C(=O)O)ccc1C)Cc1nc(C(=O)O)ccc1C
InChIInChI=1S/C34H36N6O8/c1-17-5-9-21(29(41)42)37-25(17)13-33(35,14-26-18(2)6-10-22(38-26)30(43)44)34(36,15-27-19(3)7-11-23(39-27)31(45)46)16-28-20(4)8-12-24(40-28)32(47)48/h5-12H,13-16,35-36H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyKRUOQSIPLRTYOB-UHFFFAOYSA-N
XLogP2.96
TPSA252.80 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid (CID 67609615) is 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid is Cc1ccc(C(=O)O)nc1CC(N)(Cc1nc(C(=O)O)ccc1C)C(N)(Cc1nc(C(=O)O)ccc1C)Cc1nc(C(=O)O)ccc1C.
What is the InChIKey of 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid?
The InChIKey is KRUOQSIPLRTYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O8/c1-17-5-9-21(29(41)42)37-25(17)13-33(35,14-26-18(2)6-10-22(38-26)30(43)44)34(36,15-27-19(3)7-11-23(39-27)31(45)46)16-28-20(4)8-12-24(40-28)32(47)48/h5-12H,13-16,35-36H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid?
6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid has a molecular weight of 656.70 g/mol, XLogP of 2.96, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-diamino-4-(6-carboxy-3-methyl-2-pyridinyl)-2,3-bis[(6-carboxy-3-methyl-2-pyridinyl)methyl]butyl]-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 67609615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).