N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide

C46H54N8O5 — CID 57320039

IUPACN-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide
SMILESCc1nc2cnccc2n1-c1ccc(C(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)c2ccc(-n3c(C)nc4cnccc43)cc2)cc1
InChIInChI=1S/C46H54N8O5/c1-29(2)25-41(51(7)45(57)33-9-13-35(14-10-33)53-31(5)49-37-27-47-21-17-39(37)53)43(55)19-23-59-24-20-44(56)42(26-30(3)4)52(8)46(58)34-11-15-36(16-12-34)54-32(6)50-38-28-48-22-18-40(38)54/h9-18,21-22,27-30,41-42H,19-20,23-26H2,1-8H3/t41-,42-/m0/s1
InChIKeyONAJPPFMXQEFRY-COCZKOEFSA-N
MW798.99 g/mol
LogP7.38
Rot. Bonds18

About N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide

N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide (PubChem CID 57320039) has the molecular formula C46H54N8O5 and a molecular weight of 798.99 g/mol. Its IUPAC name is N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide.

Molecular Properties

Compound NameN-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide
PubChem CID57320039
Molecular FormulaC46H54N8O5
Molecular Weight798.99 g/mol
Exact Mass798.42
IUPAC NameN-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide
SMILESCc1nc2cnccc2n1-c1ccc(C(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)c2ccc(-n3c(C)nc4cnccc43)cc2)cc1
InChIInChI=1S/C46H54N8O5/c1-29(2)25-41(51(7)45(57)33-9-13-35(14-10-33)53-31(5)49-37-27-47-21-17-39(37)53)43(55)19-23-59-24-20-44(56)42(26-30(3)4)52(8)46(58)34-11-15-36(16-12-34)54-32(6)50-38-28-48-22-18-40(38)54/h9-18,21-22,27-30,41-42H,19-20,23-26H2,1-8H3/t41-,42-/m0/s1
InChIKeyONAJPPFMXQEFRY-COCZKOEFSA-N
XLogP7.38
TPSA145.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.99
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide?
The IUPAC name of N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide (CID 57320039) is N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide.
What is the SMILES notation for N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide?
The canonical SMILES for N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide is Cc1nc2cnccc2n1-c1ccc(C(=O)N(C)[C@@H](CC(C)C)C(=O)CCOCCC(=O)[C@H](CC(C)C)N(C)C(=O)c2ccc(-n3c(C)nc4cnccc43)cc2)cc1.
What is the InChIKey of N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide?
The InChIKey is ONAJPPFMXQEFRY-COCZKOEFSA-N. The full InChI is InChI=1S/C46H54N8O5/c1-29(2)25-41(51(7)45(57)33-9-13-35(14-10-33)53-31(5)49-37-27-47-21-17-39(37)53)43(55)19-23-59-24-20-44(56)42(26-30(3)4)52(8)46(58)34-11-15-36(16-12-34)54-32(6)50-38-28-48-22-18-40(38)54/h9-18,21-22,27-30,41-42H,19-20,23-26H2,1-8H3/t41-,42-/m0/s1.
What are the key properties of N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide?
N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide has a molecular weight of 798.99 g/mol, XLogP of 7.38, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methylimidazo[4,5-c]pyridin-1-yl)-N-[(4S)-6-methyl-1-[(4S)-6-methyl-4-[methyl-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)benzoyl]amino]-3-oxoheptoxy]-3-oxoheptan-4-yl]benzamide is sourced from PubChem (CID 57320039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).