(2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide

C40H67N5O7 — CID 69202965

About (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide

(2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide (PubChem CID 69202965) has the molecular formula C40H67N5O7 and a molecular weight of 730.00 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
• PubChem CID: 69202965
• Molecular Formula: C40H67N5O7
• Molecular Weight: 730.00 g/mol
• Exact Mass: 729.50
• IUPAC Name: (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(=O)c1ccccc1)OC)N(C)C(C(=O)NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H67N5O7/c1-14-26(6)35(44(11)34(25(4)5)40(50)42-39(49)33(24(2)3)43(9)10)31(51-12)23-32(46)45-22-18-21-30(45)37(52-13)27(7)38(48)41-28(8)36(47)29-19-16-15-17-20-29/h15-17,19-20,24-28,30-31,33-35,37H,14,18,21-23H2,1-13H3,(H,41,48)(H,42,49,50)/t26-,27+,28+,30-,31+,33-,34?,35-,37+/m0/s1
• InChIKey: YJSSBGWFEDHDKL-FMIAVHDHSA-N
• XLogP: 4.02
• TPSA: 137.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.00
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

The IUPAC name of (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide (CID 69202965) is (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)C(=O)c1ccccc1)OC)N(C)C(C(=O)NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

The InChIKey is YJSSBGWFEDHDKL-FMIAVHDHSA-N. The full InChI is InChI=1S/C40H67N5O7/c1-14-26(6)35(44(11)34(25(4)5)40(50)42-39(49)33(24(2)3)43(9)10)31(51-12)23-32(46)45-22-18-21-30(45)37(52-13)27(7)38(48)41-28(8)36(47)29-19-16-15-17-20-29/h15-17,19-20,24-28,30-31,33-35,37H,14,18,21-23H2,1-13H3,(H,41,48)(H,42,49,50)/t26-,27+,28+,30-,31+,33-,34?,35-,37+/m0/s1.

What are the key properties of (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide?

(2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide has a molecular weight of 730.00 g/mol, XLogP of 4.02, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-N-[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-oxo-1-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]-3-methylbutanamide is sourced from PubChem (CID 69202965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).