5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

C40H48N6O6 — CID 139375161

IUPAC5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@@H]5CCOC[C@H]5O)cn4)c3C)c2C)ncc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C40H48N6O6/c1-23-15-35(43-19-27(23)17-41-33-11-13-51-21-37(33)47)39(49)45-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)46-40(50)36-16-24(2)28(20-44-36)18-42-34-12-14-52-22-38(34)48/h5-10,15-16,19-20,33-34,37-38,41-42,47-48H,11-14,17-18,21-22H2,1-4H3,(H,45,49)(H,46,50)/t33-,34-,37-,38-/m1/s1
InChIKeyHWTBRLAHJYCDRC-MYZQXJPJSA-N
MW708.86 g/mol
LogP4.36
Rot. Bonds11

About 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide

5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (PubChem CID 139375161) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
PubChem CID139375161
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Name5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@@H]5CCOC[C@H]5O)cn4)c3C)c2C)ncc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C40H48N6O6/c1-23-15-35(43-19-27(23)17-41-33-11-13-51-21-37(33)47)39(49)45-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)46-40(50)36-16-24(2)28(20-44-36)18-42-34-12-14-52-22-38(34)48/h5-10,15-16,19-20,33-34,37-38,41-42,47-48H,11-14,17-18,21-22H2,1-4H3,(H,45,49)(H,46,50)/t33-,34-,37-,38-/m1/s1
InChIKeyHWTBRLAHJYCDRC-MYZQXJPJSA-N
XLogP4.36
TPSA166.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The IUPAC name of 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide (CID 139375161) is 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN[C@@H]5CCOC[C@H]5O)cn4)c3C)c2C)ncc1CN[C@@H]1CCOC[C@H]1O.
What is the InChIKey of 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
The InChIKey is HWTBRLAHJYCDRC-MYZQXJPJSA-N. The full InChI is InChI=1S/C40H48N6O6/c1-23-15-35(43-19-27(23)17-41-33-11-13-51-21-37(33)47)39(49)45-31-9-5-7-29(25(31)3)30-8-6-10-32(26(30)4)46-40(50)36-16-24(2)28(20-44-36)18-42-34-12-14-52-22-38(34)48/h5-10,15-16,19-20,33-34,37-38,41-42,47-48H,11-14,17-18,21-22H2,1-4H3,(H,45,49)(H,46,50)/t33-,34-,37-,38-/m1/s1.
What are the key properties of 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide?
5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide has a molecular weight of 708.86 g/mol, XLogP of 4.36, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-N-[3-[3-[[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methylpyridine-2-carboxamide is sourced from PubChem (CID 139375161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).