(2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C41H73N7O8 — CID 71499087

About (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 71499087) has the molecular formula C41H73N7O8 and a molecular weight of 792.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 71499087
• Molecular Formula: C41H73N7O8
• Molecular Weight: 792.08 g/mol
• Exact Mass: 791.55
• IUPAC Name: (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccncc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCON)C(C)C
• InChI: InChI=1S/C41H73N7O8/c1-12-29(6)37(47(9)41(52)35(27(2)3)45-40(51)36(28(4)5)46(8)22-23-55-24-25-56-42)33(53-10)26-34(49)48-21-13-14-32(48)38(54-11)30(7)39(50)44-20-17-31-15-18-43-19-16-31/h15-16,18-19,27-30,32-33,35-38H,12-14,17,20-26,42H2,1-11H3,(H,44,50)(H,45,51)/t29-,30+,32-,33+,35-,36-,37?,38+/m0/s1
• InChIKey: ZLQCNPXXAXCQJB-UBIKSQSDSA-N
• XLogP: 2.66
• TPSA: 177.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.08
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 71499087) is (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccncc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)CCOCCON)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

The InChIKey is ZLQCNPXXAXCQJB-UBIKSQSDSA-N. The full InChI is InChI=1S/C41H73N7O8/c1-12-29(6)37(47(9)41(52)35(27(2)3)45-40(51)36(28(4)5)46(8)22-23-55-24-25-56-42)33(53-10)26-34(49)48-21-13-14-32(48)38(54-11)30(7)39(50)44-20-17-31-15-18-43-19-16-31/h15-16,18-19,27-30,32-33,35-38H,12-14,17,20-26,42H2,1-11H3,(H,44,50)(H,45,51)/t29-,30+,32-,33+,35-,36-,37?,38+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?

(2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 792.08 g/mol, XLogP of 2.66, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-(2-aminooxyethoxy)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-pyridin-4-ylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 71499087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).