(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide

C41H71N5O7 — CID 170126900

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

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide (PubChem CID 170126900) has the molecular formula C41H71N5O7 and a molecular weight of 746.05 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide
• PubChem CID: 170126900
• Molecular Formula: C41H71N5O7
• Molecular Weight: 746.05 g/mol
• Exact Mass: 745.54
• IUPAC Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C(C)C)N(C)C
• InChI: InChI=1S/C41H71N5O7/c1-14-27(6)36(45(11)41(51)31(23-25(2)3)43-40(50)35(26(4)5)44(9)10)33(52-12)24-34(47)46-22-18-21-32(46)38(53-13)28(7)39(49)42-29(8)37(48)30-19-16-15-17-20-30/h15-17,19-20,25-29,31-33,35-38,48H,14,18,21-24H2,1-13H3,(H,42,49)(H,43,50)/t27?,28?,29?,31-,32?,33?,35?,36?,37?,38?/m0/s1
• InChIKey: NISCKBPQAKFQSY-FTHJDUMNSA-N
• XLogP: 4.26
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.05
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide (CID 170126900) is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide.

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

The canonical SMILES for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)[C@H](CC(C)C)NC(=O)C(C(C)C)N(C)C.

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

The InChIKey is NISCKBPQAKFQSY-FTHJDUMNSA-N. The full InChI is InChI=1S/C41H71N5O7/c1-14-27(6)36(45(11)41(51)31(23-25(2)3)43-40(50)35(26(4)5)44(9)10)33(52-12)24-34(47)46-22-18-21-32(46)38(53-13)28(7)39(49)42-29(8)37(48)30-19-16-15-17-20-30/h15-17,19-20,25-29,31-33,35-38,48H,14,18,21-24H2,1-13H3,(H,42,49)(H,43,50)/t27?,28?,29?,31-,32?,33?,35?,36?,37?,38?/m0/s1.

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

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide has a molecular weight of 746.05 g/mol, XLogP of 4.26, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,4-dimethylpentanamide is sourced from PubChem (CID 170126900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).