6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide

C30H39N7O9 — CID 167019978

IUPAC6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1ccc(CN(Cc2ccc(C(=O)NC[C@H](O)CO)cn2)Cc2ccc(C(=O)NC[C@H](O)CO)cn2)nc1
InChIInChI=1S/C30H39N7O9/c38-16-25(41)10-34-28(44)19-1-4-22(31-7-19)13-37(14-23-5-2-20(8-32-23)29(45)35-11-26(42)17-39)15-24-6-3-21(9-33-24)30(46)36-12-27(43)18-40/h1-9,25-27,38-43H,10-18H2,(H,34,44)(H,35,45)(H,36,46)/t25-,26-,27?/m0/s1
InChIKeyRYDZZRZLIISSEF-TXIPYEPDSA-N
MW641.68 g/mol
LogP-2.68
Rot. Bonds18

About 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide

6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide (PubChem CID 167019978) has the molecular formula C30H39N7O9 and a molecular weight of 641.68 g/mol. Its IUPAC name is 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
PubChem CID167019978
Molecular FormulaC30H39N7O9
Molecular Weight641.68 g/mol
Exact Mass641.28
IUPAC Name6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide
SMILESO=C(NCC(O)CO)c1ccc(CN(Cc2ccc(C(=O)NC[C@H](O)CO)cn2)Cc2ccc(C(=O)NC[C@H](O)CO)cn2)nc1
InChIInChI=1S/C30H39N7O9/c38-16-25(41)10-34-28(44)19-1-4-22(31-7-19)13-37(14-23-5-2-20(8-32-23)29(45)35-11-26(42)17-39)15-24-6-3-21(9-33-24)30(46)36-12-27(43)18-40/h1-9,25-27,38-43H,10-18H2,(H,34,44)(H,35,45)(H,36,46)/t25-,26-,27?/m0/s1
InChIKeyRYDZZRZLIISSEF-TXIPYEPDSA-N
XLogP-2.68
TPSA250.59 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500641.68
LogP ≤ 5-2.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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Related Compounds

N-[(2R)-2,3-dihydroxypropyl]-4-(5-ethylpyrimidin-2-yl)benzamide
CID 126454227
N-(2,3-dihydroxypropyl)pyridine-4-carboxamide
CID 66176252
6-(dimethylamino)-N-(2-hydroxy-4-methylpentyl)pyridine-3-carboxamide
CID 103771018
N-(2,3-dihydroxypropyl)-4-ethoxybenzamide
CID 66176423
N-(2,3-dihydroxypropyl)-3,4-difluorobenzamide
CID 66176013
6-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(prop-2-enoylamino)ethyl]pyridine-3-carboxamide
CID 59307246
5-acetyl-1-N,3-N-bis(2,3-dihydroxypropyl)benzene-1,3-dicarboxamide;ethane
CID 153358045
6-[[bis[[5-[methyl-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3S,4R)-2,3,4,6-tetrahydroxyhexyl]pyridine-3-carboxamide
CID 166650684
N-(2,3-dihydroxypropyl)-6-oxo-1H-pyridine-3-carboxamide
CID 66176023
5-bromo-N-[(2S)-2,3-dihydroxypropyl]pyridine-2-carboxamide
CID 124510748
1-N,3-N-bis(2,3-dihydroxypropyl)-5-isocyanatobenzene-1,3-dicarboxamide
CID 169352877
4-(acetamidomethyl)-N-(2,3-dihydroxypropyl)benzamide
CID 66175163

Frequently Asked Questions

What is the IUPAC name of 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide (CID 167019978) is 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide is O=C(NCC(O)CO)c1ccc(CN(Cc2ccc(C(=O)NC[C@H](O)CO)cn2)Cc2ccc(C(=O)NC[C@H](O)CO)cn2)nc1.
What is the InChIKey of 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide?
The InChIKey is RYDZZRZLIISSEF-TXIPYEPDSA-N. The full InChI is InChI=1S/C30H39N7O9/c38-16-25(41)10-34-28(44)19-1-4-22(31-7-19)13-37(14-23-5-2-20(8-32-23)29(45)35-11-26(42)17-39)15-24-6-3-21(9-33-24)30(46)36-12-27(43)18-40/h1-9,25-27,38-43H,10-18H2,(H,34,44)(H,35,45)(H,36,46)/t25-,26-,27?/m0/s1.
What are the key properties of 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide?
6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide has a molecular weight of 641.68 g/mol, XLogP of -2.68, 18 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis[[5-[[(2S)-2,3-dihydroxypropyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-(2,3-dihydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 167019978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).