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

C41H71N5O5S — CID 59021641

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

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 59021641) has the molecular formula C41H71N5O5S and a molecular weight of 746.12 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• PubChem CID: 59021641
• Molecular Formula: C41H71N5O5S
• Molecular Weight: 746.12 g/mol
• Exact Mass: 745.52
• IUPAC Name: (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](SC)[C@@H](C)C(=O)N(C)CCc1cccc(C)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H71N5O5S/c1-15-29(7)37(45(12)41(50)35(26(2)3)42-39(48)36(27(4)5)43(9)10)33(51-13)25-34(47)46-22-17-20-32(46)38(52-14)30(8)40(49)44(11)23-21-31-19-16-18-28(6)24-31/h16,18-19,24,26-27,29-30,32-33,35-38H,15,17,20-23,25H2,1-14H3,(H,42,48)/t29-,30+,32-,33+,35-,36-,37-,38+/m0/s1
• InChIKey: CHUXFAITSAJEMO-UXZPRYJUSA-N
• XLogP: 5.36
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.12
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 59021641) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](SC)[C@@H](C)C(=O)N(C)CCc1cccc(C)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

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

The InChIKey is CHUXFAITSAJEMO-UXZPRYJUSA-N. The full InChI is InChI=1S/C41H71N5O5S/c1-15-29(7)37(45(12)41(50)35(26(2)3)42-39(48)36(27(4)5)43(9)10)33(51-13)25-34(47)46-22-17-20-32(46)38(52-14)30(8)40(49)44(11)23-21-31-19-16-18-28(6)24-31/h16,18-19,24,26-27,29-30,32-33,35-38H,15,17,20-23,25H2,1-14H3,(H,42,48)/t29-,30+,32-,33+,35-,36-,37-,38+/m0/s1.

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

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 746.12 g/mol, XLogP of 5.36, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 59021641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).