(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide

C25H47N3O5 — CID 59380772

IUPAC(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)C(C)C
InChIInChI=1S/C25H47N3O5/c1-15(2)22(26-7)25(31)27(8)23(16(3)4)20(32-9)14-21(30)28-13-11-12-19(28)24(33-10)17(5)18(6)29/h15-17,19-20,22-24,26H,11-14H2,1-10H3/t17-,19-,20+,22-,23-,24+/m0/s1
InChIKeyWABJKSNROHNLPR-ZTIIGSMCSA-N
MW469.67 g/mol
LogP2.35
Rot. Bonds13

About (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide

(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide (PubChem CID 59380772) has the molecular formula C25H47N3O5 and a molecular weight of 469.67 g/mol. Its IUPAC name is (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide
PubChem CID59380772
Molecular FormulaC25H47N3O5
Molecular Weight469.67 g/mol
Exact Mass469.35
IUPAC Name(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide
SMILESCN[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)C(C)C
InChIInChI=1S/C25H47N3O5/c1-15(2)22(26-7)25(31)27(8)23(16(3)4)20(32-9)14-21(30)28-13-11-12-19(28)24(33-10)17(5)18(6)29/h15-17,19-20,22-24,26H,11-14H2,1-10H3/t17-,19-,20+,22-,23-,24+/m0/s1
InChIKeyWABJKSNROHNLPR-ZTIIGSMCSA-N
XLogP2.35
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.67
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide?
The IUPAC name of (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide (CID 59380772) is (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide.
What is the SMILES notation for (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide?
The canonical SMILES for (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide is CN[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(C)=O)OC)C(C)C.
What is the InChIKey of (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide?
The InChIKey is WABJKSNROHNLPR-ZTIIGSMCSA-N. The full InChI is InChI=1S/C25H47N3O5/c1-15(2)22(26-7)25(31)27(8)23(16(3)4)20(32-9)14-21(30)28-13-11-12-19(28)24(33-10)17(5)18(6)29/h15-17,19-20,22-24,26H,11-14H2,1-10H3/t17-,19-,20+,22-,23-,24+/m0/s1.
What are the key properties of (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide?
(2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide has a molecular weight of 469.67 g/mol, XLogP of 2.35, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4R)-4-methoxy-6-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-2-methyl-6-oxohexan-3-yl]-N,3-dimethyl-2-(methylamino)butanamide is sourced from PubChem (CID 59380772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).