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

C41H71N5O7 — CID 126719018

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

2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 126719018) has the molecular formula C41H71N5O7 and a molecular weight of 746.05 g/mol. Its IUPAC name is 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 126719018
• Molecular Formula: C41H71N5O7
• Molecular Weight: 746.05 g/mol
• Exact Mass: 745.54
• IUPAC Name: 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccc(C)cc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H71N5O7/c1-15-27(7)36(45(12)41(51)34(24(2)3)43-40(50)35(25(4)5)44(10)11)32(52-13)23-33(47)46-22-16-17-31(46)38(53-14)28(8)39(49)42-29(9)37(48)30-20-18-26(6)19-21-30/h18-21,24-25,27-29,31-32,34-38,48H,15-17,22-23H2,1-14H3,(H,42,49)(H,43,50)/t27?,28-,29-,31+,32?,34?,35+,36+,37-,38-/m1/s1
• InChIKey: ZCKRILAXVKHCNP-ZQHPYADDSA-N
• XLogP: 4.18
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.05
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 126719018) is 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

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

The canonical SMILES for 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccc(C)cc1)OC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

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

The InChIKey is ZCKRILAXVKHCNP-ZQHPYADDSA-N. The full InChI is InChI=1S/C41H71N5O7/c1-15-27(7)36(45(12)41(51)34(24(2)3)43-40(50)35(25(4)5)44(10)11)32(52-13)23-33(47)46-22-16-17-31(46)38(53-14)28(8)39(49)42-29(9)37(48)30-20-18-26(6)19-21-30/h18-21,24-25,27-29,31-32,34-38,48H,15-17,22-23H2,1-14H3,(H,42,49)(H,43,50)/t27?,28-,29-,31+,32?,34?,35+,36+,37-,38-/m1/s1.

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

2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 746.05 g/mol, XLogP of 4.18, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 126719018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).