N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide

C50H62N8O5 — CID 57325337

IUPACN-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide
SMILESCc1nc2cnccc2n1CCCCCC(=O)N(C)[C@@H](C)C(=O)CC(OC(CC(=O)[C@H](C)N(C)C(=O)CCCCCn1c(C)nc2cnccc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C50H62N8O5/c1-35(55(5)49(61)23-15-9-17-29-57-37(3)53-41-33-51-27-25-43(41)57)45(59)31-47(39-19-11-7-12-20-39)63-48(40-21-13-8-14-22-40)32-46(60)36(2)56(6)50(62)24-16-10-18-30-58-38(4)54-42-34-52-28-26-44(42)58/h7-8,11-14,19-22,25-28,33-36,47-48H,9-10,15-18,23-24,29-32H2,1-6H3/t35-,36-,47?,48?/m0/s1
InChIKeyGOCDQTNTSJAEED-XFRCQEGNSA-N
MW855.10 g/mol
LogP8.73
Rot. Bonds24

About N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide

N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide (PubChem CID 57325337) has the molecular formula C50H62N8O5 and a molecular weight of 855.10 g/mol. Its IUPAC name is N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide.

Molecular Properties

Compound NameN-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide
PubChem CID57325337
Molecular FormulaC50H62N8O5
Molecular Weight855.10 g/mol
Exact Mass854.48
IUPAC NameN-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide
SMILESCc1nc2cnccc2n1CCCCCC(=O)N(C)[C@@H](C)C(=O)CC(OC(CC(=O)[C@H](C)N(C)C(=O)CCCCCn1c(C)nc2cnccc21)c1ccccc1)c1ccccc1
InChIInChI=1S/C50H62N8O5/c1-35(55(5)49(61)23-15-9-17-29-57-37(3)53-41-33-51-27-25-43(41)57)45(59)31-47(39-19-11-7-12-20-39)63-48(40-21-13-8-14-22-40)32-46(60)36(2)56(6)50(62)24-16-10-18-30-58-38(4)54-42-34-52-28-26-44(42)58/h7-8,11-14,19-22,25-28,33-36,47-48H,9-10,15-18,23-24,29-32H2,1-6H3/t35-,36-,47?,48?/m0/s1
InChIKeyGOCDQTNTSJAEED-XFRCQEGNSA-N
XLogP8.73
TPSA145.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.10
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide with MolForge

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Related Compounds

3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-phenylbutan-1-one
CID 10620542
3-Hydroxy-1-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3,3-diphenylpropan-1-one
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4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(1-methoxyethyl)-2-pyridinyl]benzamide
CID 76901986
US10214546, Example 90
CID 121464626
US10214546, Example 89
CID 134472013
(4-fluorophenyl)methyl (2S)-4-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutanoate
CID 76331533
Benzyl 2-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate
CID 78043516
(4-fluorophenyl)methyl (2S)-4-[(1R,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-phenyl-butanoate
CID 46884051
3-[[1-(4-Phenylmethoxybutyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
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(6R,8aS)-6-[8-amino-1-[4-[(2R)-2-[3-(trifluoromethyl)phenyl]oxiran-2-yl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464683
(6R,8aS)-6-[8-amino-1-[4-[1-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134477019
benzyl (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[4-(3-fluorophenyl)imidazo[4,5-c]pyridin-1-yl]-2-oxopropyl]piperidine-1-carboxylate
CID 140843320

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide?
The IUPAC name of N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide (CID 57325337) is N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide.
What is the SMILES notation for N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide?
The canonical SMILES for N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide is Cc1nc2cnccc2n1CCCCCC(=O)N(C)[C@@H](C)C(=O)CC(OC(CC(=O)[C@H](C)N(C)C(=O)CCCCCn1c(C)nc2cnccc21)c1ccccc1)c1ccccc1.
What is the InChIKey of N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide?
The InChIKey is GOCDQTNTSJAEED-XFRCQEGNSA-N. The full InChI is InChI=1S/C50H62N8O5/c1-35(55(5)49(61)23-15-9-17-29-57-37(3)53-41-33-51-27-25-43(41)57)45(59)31-47(39-19-11-7-12-20-39)63-48(40-21-13-8-14-22-40)32-46(60)36(2)56(6)50(62)24-16-10-18-30-58-38(4)54-42-34-52-28-26-44(42)58/h7-8,11-14,19-22,25-28,33-36,47-48H,9-10,15-18,23-24,29-32H2,1-6H3/t35-,36-,47?,48?/m0/s1.
What are the key properties of N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide?
N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide has a molecular weight of 855.10 g/mol, XLogP of 8.73, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(2S)-5-[(4S)-4-[methyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-3-oxo-1-phenylpentoxy]-3-oxo-5-phenylpentan-2-yl]hexanamide is sourced from PubChem (CID 57325337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).