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

C40H65N5O10 — CID 118548842

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

(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 118548842) has the molecular formula C40H65N5O10 and a molecular weight of 775.99 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid
• PubChem CID: 118548842
• Molecular Formula: C40H65N5O10
• Molecular Weight: 775.99 g/mol
• Exact Mass: 775.47
• IUPAC Name: (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid
• 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N(C)C
• InChI: InChI=1S/C40H65N5O10/c1-12-25(4)35(44(8)39(51)28(22-33(47)48)41-38(50)34(24(2)3)43(6)7)31(53-9)23-32(46)45-20-16-19-30(45)36(54-10)26(5)37(49)42-29(40(52)55-11)21-27-17-14-13-15-18-27/h13-15,17-18,24-26,28-31,34-36H,12,16,19-23H2,1-11H3,(H,41,50)(H,42,49)(H,47,48)/t25-,26+,28-,29-,30-,31+,34-,35-,36+/m0/s1
• InChIKey: VZBVANOFCBOQHY-URJVSGDUSA-N
• XLogP: 2.35
• TPSA: 184.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	775.99
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid (CID 118548842) is (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)N(C)C.

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

The InChIKey is VZBVANOFCBOQHY-URJVSGDUSA-N. The full InChI is InChI=1S/C40H65N5O10/c1-12-25(4)35(44(8)39(51)28(22-33(47)48)41-38(50)34(24(2)3)43(6)7)31(53-9)23-32(46)45-20-16-19-30(45)36(54-10)26(5)37(49)42-29(40(52)55-11)21-27-17-14-13-15-18-27/h13-15,17-18,24-26,28-31,34-36H,12,16,19-23H2,1-11H3,(H,41,50)(H,42,49)(H,47,48)/t25-,26+,28-,29-,30-,31+,34-,35-,36+/m0/s1.

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

(3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 775.99 g/mol, XLogP of 2.35, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-4-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 118548842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).