2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide

C41H71N5O6 — CID 170377351

About 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide

2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide (PubChem CID 170377351) has the molecular formula C41H71N5O6 and a molecular weight of 730.05 g/mol. Its IUPAC name is 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide
• PubChem CID: 170377351
• Molecular Formula: C41H71N5O6
• Molecular Weight: 730.05 g/mol
• Exact Mass: 729.54
• IUPAC Name: 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide
• SMILES: CCNC(C(=O)N(C)[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(C)Cc1ccccc1)OC)C(C)C)C(C)C
• InChI: InChI=1S/C41H71N5O6/c1-14-28(7)37(45(11)41(50)36(27(5)6)44(10)40(49)35(26(3)4)42-15-2)33(51-12)25-34(47)46-23-19-22-32(46)38(52-13)30(9)39(48)43-29(8)24-31-20-17-16-18-21-31/h16-18,20-21,26-30,32-33,35-38,42H,14-15,19,22-25H2,1-13H3,(H,43,48)/t28-,29?,30+,32-,33+,35?,36-,37?,38+/m0/s1
• InChIKey: BLVMUEKVWMUSEX-GMMOMRPKSA-N
• XLogP: 4.77
• TPSA: 120.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.05
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide?

The IUPAC name of 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide (CID 170377351) is 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide.

What is the SMILES notation for 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide?

The canonical SMILES for 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide is CCNC(C(=O)N(C)[C@H](C(=O)N(C)C([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NC(C)Cc1ccccc1)OC)C(C)C)C(C)C.

What is the InChIKey of 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide?

The InChIKey is BLVMUEKVWMUSEX-GMMOMRPKSA-N. The full InChI is InChI=1S/C41H71N5O6/c1-14-28(7)37(45(11)41(50)36(27(5)6)44(10)40(49)35(26(3)4)42-15-2)33(51-12)25-34(47)46-23-19-22-32(46)38(52-13)30(9)39(48)43-29(8)24-31-20-17-16-18-21-31/h16-18,20-21,26-30,32-33,35-38,42H,14-15,19,22-25H2,1-13H3,(H,43,48)/t28-,29?,30+,32-,33+,35?,36-,37?,38+/m0/s1.

What are the key properties of 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide?

2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide has a molecular weight of 730.05 g/mol, XLogP of 4.77, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(1-phenylpropan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 170377351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).