6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide

C42H63N7O18 — CID 134274943

IUPAC6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cn2)Cc2ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cn2)nc1
InChIInChI=1S/C42H63N7O18/c1-46(16-28(53)34(59)37(62)31(56)19-50)40(65)22-4-7-25(43-10-22)13-49(14-26-8-5-23(11-44-26)41(66)47(2)17-29(54)35(60)38(63)32(57)20-51)15-27-9-6-24(12-45-27)42(67)48(3)18-30(55)36(61)39(64)33(58)21-52/h4-12,28-39,50-64H,13-21H2,1-3H3/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1
InChIKeyOZWBCCATLBJXTP-XBTBSUGJSA-N
MW954.00 g/mol
LogP-7.40
Rot. Bonds27

About 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide

6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (PubChem CID 134274943) has the molecular formula C42H63N7O18 and a molecular weight of 954.00 g/mol. Its IUPAC name is 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
PubChem CID134274943
Molecular FormulaC42H63N7O18
Molecular Weight954.00 g/mol
Exact Mass953.42
IUPAC Name6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide
SMILESCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cn2)Cc2ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cn2)nc1
InChIInChI=1S/C42H63N7O18/c1-46(16-28(53)34(59)37(62)31(56)19-50)40(65)22-4-7-25(43-10-22)13-49(14-26-8-5-23(11-44-26)41(66)47(2)17-29(54)35(60)38(63)32(57)20-51)15-27-9-6-24(12-45-27)42(67)48(3)18-30(55)36(61)39(64)33(58)21-52/h4-12,28-39,50-64H,13-21H2,1-3H3/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1
InChIKeyOZWBCCATLBJXTP-XBTBSUGJSA-N
XLogP-7.40
TPSA406.29 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.00
LogP ≤ 5-7.40
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Analyze 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The IUPAC name of 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide (CID 134274943) is 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The canonical SMILES for 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)c1ccc(CN(Cc2ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cn2)Cc2ccc(C(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cn2)nc1.
What is the InChIKey of 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
The InChIKey is OZWBCCATLBJXTP-XBTBSUGJSA-N. The full InChI is InChI=1S/C42H63N7O18/c1-46(16-28(53)34(59)37(62)31(56)19-50)40(65)22-4-7-25(43-10-22)13-49(14-26-8-5-23(11-44-26)41(66)47(2)17-29(54)35(60)38(63)32(57)20-51)15-27-9-6-24(12-45-27)42(67)48(3)18-30(55)36(61)39(64)33(58)21-52/h4-12,28-39,50-64H,13-21H2,1-3H3/t28-,29-,30-,31+,32+,33+,34+,35+,36+,37+,38+,39+/m0/s1.
What are the key properties of 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide?
6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide has a molecular weight of 954.00 g/mol, XLogP of -7.40, 27 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[bis[[5-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-2-pyridinyl]methyl]amino]methyl]-N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyridine-3-carboxamide is sourced from PubChem (CID 134274943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).