N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C34H66N6O6 — CID 91226550

About N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 91226550) has the molecular formula C34H66N6O6 and a molecular weight of 654.94 g/mol. Its IUPAC name is N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 91226550
• Molecular Formula: C34H66N6O6
• Molecular Weight: 654.94 g/mol
• Exact Mass: 654.50
• IUPAC Name: N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NCN(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C34H66N6O6/c1-15-23(6)30(39(12)34(44)28(21(2)3)36-33(43)29(22(4)5)38(10)11)26(45-13)19-27(41)40-18-16-17-25(40)31(46-14)24(7)32(42)35-20-37(8)9/h21-26,28-31H,15-20H2,1-14H3,(H,35,42)(H,36,43)/t23-,24+,25?,26+,28?,29?,30?,31+/m0/s1
• InChIKey: NEGLFCVWUZTHNK-ZDNFZQTBSA-N
• XLogP: 2.27
• TPSA: 123.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.94
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The IUPAC name of N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 91226550) is N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

What is the SMILES notation for N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The canonical SMILES for N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NCN(C)C)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is NEGLFCVWUZTHNK-ZDNFZQTBSA-N. The full InChI is InChI=1S/C34H66N6O6/c1-15-23(6)30(39(12)34(44)28(21(2)3)36-33(43)29(22(4)5)38(10)11)26(45-13)19-27(41)40-18-16-17-25(40)31(46-14)24(7)32(42)35-20-37(8)9/h21-26,28-31H,15-20H2,1-14H3,(H,35,42)(H,36,43)/t23-,24+,25?,26+,28?,29?,30?,31+/m0/s1.

What are the key properties of N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 654.94 g/mol, XLogP of 2.27, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5S)-1-[2-[(1R,2R)-3-[(dimethylamino)methylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 91226550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).