2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C47H79N7O8 — CID 123251895

About 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 123251895) has the molecular formula C47H79N7O8 and a molecular weight of 870.19 g/mol. Its IUPAC name is 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 123251895
• Molecular Formula: C47H79N7O8
• Molecular Weight: 870.19 g/mol
• Exact Mass: 869.60
• IUPAC Name: 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC1(C(=O)N2CCCCO2)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCN)C(C)C
• InChI: InChI=1S/C47H79N7O8/c1-12-32(6)41(52(9)45(58)39(30(2)3)49-44(57)40(31(4)5)51(8)24-19-23-48)37(60-10)28-38(55)53-25-18-22-36(53)42(61-11)33(7)43(56)50-47(46(59)54-26-16-17-27-62-54)29-35(47)34-20-14-13-15-21-34/h13-15,20-21,30-33,35-37,39-42H,12,16-19,22-29,48H2,1-11H3,(H,49,57)(H,50,56)
• InChIKey: MRLJHOZZIQMHBU-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 176.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	870.19
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 123251895) is 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC1(C(=O)N2CCCCO2)CC1c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)CCCN)C(C)C.

What is the InChIKey of 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is MRLJHOZZIQMHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79N7O8/c1-12-32(6)41(52(9)45(58)39(30(2)3)49-44(57)40(31(4)5)51(8)24-19-23-48)37(60-10)28-38(55)53-25-18-22-36(53)42(61-11)33(7)43(56)50-47(46(59)54-26-16-17-27-62-54)29-35(47)34-20-14-13-15-21-34/h13-15,20-21,30-33,35-37,39-42H,12,16-19,22-29,48H2,1-11H3,(H,49,57)(H,50,56).

What are the key properties of 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 870.19 g/mol, XLogP of 3.95, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-aminopropyl(methyl)amino]-3-methylbutanoyl]amino]-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-[[1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 123251895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).