5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid

C38H46N6O8 — CID 69382475

IUPAC5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid
SMILESCc1cc(C(=O)NCCN(CCNC(=O)c2cc(C)[nH]c(=O)c2OCc2ccccc2)CC(N)CCCC(=O)O)c(OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C38H46N6O8/c1-25-20-30(33(37(49)42-25)51-23-27-10-5-3-6-11-27)35(47)40-16-18-44(22-29(39)14-9-15-32(45)46)19-17-41-36(48)31-21-26(2)43-38(50)34(31)52-24-28-12-7-4-8-13-28/h3-8,10-13,20-21,29H,9,14-19,22-24,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,45,46)
InChIKeyGSUWDOKWNZNPIM-UHFFFAOYSA-N
MW714.82 g/mol
LogP2.88
Rot. Bonds20

About 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid

5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid (PubChem CID 69382475) has the molecular formula C38H46N6O8 and a molecular weight of 714.82 g/mol. Its IUPAC name is 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid.

Molecular Properties

Compound Name5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid
PubChem CID69382475
Molecular FormulaC38H46N6O8
Molecular Weight714.82 g/mol
Exact Mass714.34
IUPAC Name5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid
SMILESCc1cc(C(=O)NCCN(CCNC(=O)c2cc(C)[nH]c(=O)c2OCc2ccccc2)CC(N)CCCC(=O)O)c(OCc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C38H46N6O8/c1-25-20-30(33(37(49)42-25)51-23-27-10-5-3-6-11-27)35(47)40-16-18-44(22-29(39)14-9-15-32(45)46)19-17-41-36(48)31-21-26(2)43-38(50)34(31)52-24-28-12-7-4-8-13-28/h3-8,10-13,20-21,29H,9,14-19,22-24,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,45,46)
InChIKeyGSUWDOKWNZNPIM-UHFFFAOYSA-N
XLogP2.88
TPSA208.94 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 52.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid?
The IUPAC name of 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid (CID 69382475) is 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid.
What is the SMILES notation for 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid?
The canonical SMILES for 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid is Cc1cc(C(=O)NCCN(CCNC(=O)c2cc(C)[nH]c(=O)c2OCc2ccccc2)CC(N)CCCC(=O)O)c(OCc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid?
The InChIKey is GSUWDOKWNZNPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O8/c1-25-20-30(33(37(49)42-25)51-23-27-10-5-3-6-11-27)35(47)40-16-18-44(22-29(39)14-9-15-32(45)46)19-17-41-36(48)31-21-26(2)43-38(50)34(31)52-24-28-12-7-4-8-13-28/h3-8,10-13,20-21,29H,9,14-19,22-24,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H,45,46).
What are the key properties of 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid?
5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid has a molecular weight of 714.82 g/mol, XLogP of 2.88, 20 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[bis[2-[(6-methyl-2-oxo-3-phenylmethoxy-1H-pyridine-4-carbonyl)amino]ethyl]amino]hexanoic acid is sourced from PubChem (CID 69382475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).