benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate

C37H32N10O8 — CID 139181926

IUPACbenzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
SMILESO.O.O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccn5)n4)n3)n2)n1)OCc1ccccc1
InChIInChI=1S/C37H28N10O6.2H2O/c48-33(43-28-16-4-5-21-38-28)24-12-6-17-29(39-24)44-34(49)25-13-7-18-30(40-25)45-35(50)26-14-8-19-31(41-26)46-36(51)27-15-9-20-32(42-27)47-37(52)53-22-23-10-2-1-3-11-23;;/h1-21H,22H2,(H,38,43,48)(H,39,44,49)(H,40,45,50)(H,41,46,51)(H,42,47,52);2*1H2
InChIKeyADPWGBAZUJYRID-UHFFFAOYSA-N
MW744.73 g/mol
LogP3.77
Rot. Bonds11

About benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate

benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate (PubChem CID 139181926) has the molecular formula C37H32N10O8 and a molecular weight of 744.73 g/mol. Its IUPAC name is benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate.

Molecular Properties

Compound Namebenzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
PubChem CID139181926
Molecular FormulaC37H32N10O8
Molecular Weight744.73 g/mol
Exact Mass744.24
IUPAC Namebenzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
SMILESO.O.O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccn5)n4)n3)n2)n1)OCc1ccccc1
InChIInChI=1S/C37H28N10O6.2H2O/c48-33(43-28-16-4-5-21-38-28)24-12-6-17-29(39-24)44-34(49)25-13-7-18-30(40-25)45-35(50)26-14-8-19-31(41-26)46-36(51)27-15-9-20-32(42-27)47-37(52)53-22-23-10-2-1-3-11-23;;/h1-21H,22H2,(H,38,43,48)(H,39,44,49)(H,40,45,50)(H,41,46,51)(H,42,47,52);2*1H2
InChIKeyADPWGBAZUJYRID-UHFFFAOYSA-N
XLogP3.77
TPSA282.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.73
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate with MolForge

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Related Compounds

benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
N-(cyclopropylmethyl)-6-propan-2-ylpyridin-2-amine;2,2-difluoro-2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;N-ethyl-6-propan-2-ylpyridin-2-amine;2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;bis(2-methyl-6-propan-2-ylpyridine);3-methyl-2-propan-2-ylpyridine;methyl 6-propan-2-ylpyridine-2-carboxylate;2-propan-2-ylpyridine;tetrakis(N-(6-propan-2-yl-2-pyridinyl)acetamide);N-(6-propan-2-yl-2-pyridinyl)cyclopropanecarboxamide
CID 161767955
Methanol;methyl 6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate
CID 139042833
Methyl 6-[[6-[[6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate;dihydrate
CID 139123612
22-H2O.cif
CID 139123616
Bis(dichloromethane);bis(methyl 6-[[6-[[6-[[6-(phenylmethoxycarbonylamino)pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carbonyl]amino]pyridine-2-carboxylate)
CID 139181925
dimethyl 5-[[(2R)-1-oxo-1-(pyridin-2-ylamino)propan-2-yl]carbamoyl]benzene-1,3-dicarboxylate
CID 139187343
benzyl N-[6-[[6-[[6-[[6-[(6-amino-2-pyridinyl)carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate
CID 139190817
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213301
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);europium
CID 139213316
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);terbium
CID 139213331
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);dysprosium
CID 139213346

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
The IUPAC name of benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate (CID 139181926) is benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate.
What is the SMILES notation for benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
The canonical SMILES for benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate is O.O.O=C(Nc1cccc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(=O)Nc4cccc(C(=O)Nc5ccccn5)n4)n3)n2)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
The InChIKey is ADPWGBAZUJYRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N10O6.2H2O/c48-33(43-28-16-4-5-21-38-28)24-12-6-17-29(39-24)44-34(49)25-13-7-18-30(40-25)45-35(50)26-14-8-19-31(41-26)46-36(51)27-15-9-20-32(42-27)47-37(52)53-22-23-10-2-1-3-11-23;;/h1-21H,22H2,(H,38,43,48)(H,39,44,49)(H,40,45,50)(H,41,46,51)(H,42,47,52);2*1H2.
What are the key properties of benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate?
benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate has a molecular weight of 744.73 g/mol, XLogP of 3.77, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[6-[[6-[[6-(pyridin-2-ylcarbamoyl)-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamoyl]-2-pyridinyl]carbamate;dihydrate is sourced from PubChem (CID 139181926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).