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

C41H70N6O9 — CID 90275333

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

(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 90275333) has the molecular formula C41H70N6O9 and a molecular weight of 791.04 g/mol. Its IUPAC name is (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• PubChem CID: 90275333
• Molecular Formula: C41H70N6O9
• Molecular Weight: 791.04 g/mol
• Exact Mass: 790.52
• IUPAC Name: (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](N)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C41H70N6O9/c1-15-25(6)37(46(10)41(52)35(23(2)3)44-40(51)36(24(4)5)45(8)9)33(55-13)20-34(49)47-22-28(42)19-29(47)38(56-14)26(7)39(50)43-21-30(48)27-16-17-31(53-11)32(18-27)54-12/h16-18,23-26,28-29,33,35-38H,15,19-22,42H2,1-14H3,(H,43,50)(H,44,51)/t25-,26+,28-,29-,33+,35-,36-,37-,38+/m0/s1
• InChIKey: INHRQGIFCVKOQB-JKJCSSLESA-N
• XLogP: 2.59
• TPSA: 182.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.04
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 90275333) is (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

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

The canonical SMILES for (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@@H](N)C[C@H]1[C@H](OC)[C@@H](C)C(=O)NCC(=O)c1ccc(OC)c(OC)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)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?

The InChIKey is INHRQGIFCVKOQB-JKJCSSLESA-N. The full InChI is InChI=1S/C41H70N6O9/c1-15-25(6)37(46(10)41(52)35(23(2)3)44-40(51)36(24(4)5)45(8)9)33(55-13)20-34(49)47-22-28(42)19-29(47)38(56-14)26(7)39(50)43-21-30(48)27-16-17-31(53-11)32(18-27)54-12/h16-18,23-26,28-29,33,35-38H,15,19-22,42H2,1-14H3,(H,43,50)(H,44,51)/t25-,26+,28-,29-,33+,35-,36-,37-,38+/m0/s1.

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

(2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 791.04 g/mol, XLogP of 2.59, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,4S,5S)-1-[(2S,4S)-4-amino-2-[(1R,2R)-3-[[2-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 90275333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).