methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate

C30H33N7O9 — CID 102358979

IUPACmethyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)OC)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1
InChIInChI=1S/C30H33N7O9/c1-44-28(41)19-4-7-22(34-16-19)25(38)31-10-13-37(14-11-32-26(39)23-8-5-20(17-35-23)29(42)45-2)15-12-33-27(40)24-9-6-21(18-36-24)30(43)46-3/h4-9,16-18H,10-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChIKeyPJZMHLXWZQHNGJ-UHFFFAOYSA-N
MW635.63 g/mol
LogP0.12
Rot. Bonds15

About methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate

methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate (PubChem CID 102358979) has the molecular formula C30H33N7O9 and a molecular weight of 635.63 g/mol. Its IUPAC name is methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
PubChem CID102358979
Molecular FormulaC30H33N7O9
Molecular Weight635.63 g/mol
Exact Mass635.23
IUPAC Namemethyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)OC)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1
InChIInChI=1S/C30H33N7O9/c1-44-28(41)19-4-7-22(34-16-19)25(38)31-10-13-37(14-11-32-26(39)23-8-5-20(17-35-23)29(42)45-2)15-12-33-27(40)24-9-6-21(18-36-24)30(43)46-3/h4-9,16-18H,10-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)
InChIKeyPJZMHLXWZQHNGJ-UHFFFAOYSA-N
XLogP0.12
TPSA208.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.63
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate (CID 102358979) is methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)NCCN(CCNC(=O)c2ccc(C(=O)OC)cn2)CCNC(=O)c2ccc(C(=O)OC)cn2)nc1.
What is the InChIKey of methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
The InChIKey is PJZMHLXWZQHNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O9/c1-44-28(41)19-4-7-22(34-16-19)25(38)31-10-13-37(14-11-32-26(39)23-8-5-20(17-35-23)29(42)45-2)15-12-33-27(40)24-9-6-21(18-36-24)30(43)46-3/h4-9,16-18H,10-15H2,1-3H3,(H,31,38)(H,32,39)(H,33,40).
What are the key properties of methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate?
methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate has a molecular weight of 635.63 g/mol, XLogP of 0.12, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 102358979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).