(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

C43H71N3O8 — CID 159366089

About (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (PubChem CID 159366089) has the molecular formula C43H71N3O8 and a molecular weight of 758.05 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

Molecular Properties

• Compound Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• PubChem CID: 159366089
• Molecular Formula: C43H71N3O8
• Molecular Weight: 758.05 g/mol
• Exact Mass: 757.52
• IUPAC Name: (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)CC(C)C
• InChI: InChI=1S/C43H71N3O8/c1-13-29(6)40(45(10)42(50)32(22-27(2)3)24-36(48)39(28(4)5)44(8)9)37(53-11)26-38(49)46-21-17-20-34(46)41(54-12)30(7)35(47)25-33(43(51)52)23-31-18-15-14-16-19-31/h14-16,18-19,27-30,32-34,37,39-41H,13,17,20-26H2,1-12H3,(H,51,52)/t29-,30-,32+,33+,34-,37+,39-,40-,41+/m0/s1
• InChIKey: QXNQBOGIKUGGGP-LAALICHXSA-N
• XLogP: 6.02
• TPSA: 133.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.05
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The IUPAC name of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid (CID 159366089) is (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid.

What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The canonical SMILES for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)CC(C)C.

What is the InChIKey of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

The InChIKey is QXNQBOGIKUGGGP-LAALICHXSA-N. The full InChI is InChI=1S/C43H71N3O8/c1-13-29(6)40(45(10)42(50)32(22-27(2)3)24-36(48)39(28(4)5)44(8)9)37(53-11)26-38(49)46-21-17-20-34(46)41(54-12)30(7)35(47)25-33(43(51)52)23-31-18-15-14-16-19-31/h14-16,18-19,27-30,32-34,37,39-41H,13,17,20-26H2,1-12H3,(H,51,52)/t29-,30-,32+,33+,34-,37+,39-,40-,41+/m0/s1.

What are the key properties of (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid?

(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid has a molecular weight of 758.05 g/mol, XLogP of 6.02, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2R,5S)-5-(dimethylamino)-6-methyl-2-(2-methylpropyl)-4-oxoheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 159366089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).