ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate

C48H70N8O9 — CID 54162017

About ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate

ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate (PubChem CID 54162017) has the molecular formula C48H70N8O9 and a molecular weight of 903.13 g/mol. Its IUPAC name is ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate
• PubChem CID: 54162017
• Molecular Formula: C48H70N8O9
• Molecular Weight: 903.13 g/mol
• Exact Mass: 902.53
• IUPAC Name: ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate
• SMILES: CCOC(=O)N(C(=O)CCCCCn1c(C)nc2cnccc21)[C@@H](CC(C)C)C(=O)C(C)OC(C)C(=O)[C@H](CC(C)C)N(C(=O)CCCCCn1c(C)nc2cnccc21)C(=O)OCC
• InChI: InChI=1S/C48H70N8O9/c1-11-63-47(61)55(43(57)19-15-13-17-25-53-35(9)51-37-29-49-23-21-39(37)53)41(27-31(3)4)45(59)33(7)65-34(8)46(60)42(28-32(5)6)56(48(62)64-12-2)44(58)20-16-14-18-26-54-36(10)52-38-30-50-24-22-40(38)54/h21-24,29-34,41-42H,11-20,25-28H2,1-10H3/t33?,34?,41-,42-/m0/s1
• InChIKey: OPBMZGZXTYSIAZ-KADUIXETSA-N
• XLogP: 8.35
• TPSA: 198.01 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.13
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate?

The IUPAC name of ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate (CID 54162017) is ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate.

What is the SMILES notation for ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate?

The canonical SMILES for ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate is CCOC(=O)N(C(=O)CCCCCn1c(C)nc2cnccc21)[C@@H](CC(C)C)C(=O)C(C)OC(C)C(=O)[C@H](CC(C)C)N(C(=O)CCCCCn1c(C)nc2cnccc21)C(=O)OCC.

What is the InChIKey of ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate?

The InChIKey is OPBMZGZXTYSIAZ-KADUIXETSA-N. The full InChI is InChI=1S/C48H70N8O9/c1-11-63-47(61)55(43(57)19-15-13-17-25-53-35(9)51-37-29-49-23-21-39(37)53)41(27-31(3)4)45(59)33(7)65-34(8)46(60)42(28-32(5)6)56(48(62)64-12-2)44(58)20-16-14-18-26-54-36(10)52-38-30-50-24-22-40(38)54/h21-24,29-34,41-42H,11-20,25-28H2,1-10H3/t33?,34?,41-,42-/m0/s1.

What are the key properties of ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate?

ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate has a molecular weight of 903.13 g/mol, XLogP of 8.35, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(4S)-2-[(4S)-4-[ethoxycarbonyl-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]amino]-6-methyl-3-oxoheptan-2-yl]oxy-6-methyl-3-oxoheptan-4-yl]-N-[6-(2-methylimidazo[4,5-c]pyridin-1-yl)hexanoyl]carbamate is sourced from PubChem (CID 54162017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).