2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid

C40H66N6O10 — CID 138527331

About 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid

2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid (PubChem CID 138527331) has the molecular formula C40H66N6O10 and a molecular weight of 791.00 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid
• PubChem CID: 138527331
• Molecular Formula: C40H66N6O10
• Molecular Weight: 791.00 g/mol
• Exact Mass: 790.48
• IUPAC Name: 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic 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](Cc1ccc(OCC(=O)O)cc1)C(=O)NC)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C
• InChI: InChI=1S/C40H66N6O10/c1-12-25(4)36(45(9)33(48)22-42-40(53)35(24(2)3)44(7)8)31(54-10)21-32(47)46-19-13-14-30(46)37(55-11)26(5)38(51)43-29(39(52)41-6)20-27-15-17-28(18-16-27)56-23-34(49)50/h15-18,24-26,29-31,35-37H,12-14,19-23H2,1-11H3,(H,41,52)(H,42,53)(H,43,51)(H,49,50)/t25-,26+,29-,30-,31+,35-,36-,37+/m0/s1
• InChIKey: WJKWGPWJFMRTFP-RBHJEHRQSA-N
• XLogP: 1.55
• TPSA: 196.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.00
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid (CID 138527331) is 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic 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](Cc1ccc(OCC(=O)O)cc1)C(=O)NC)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)C.

What is the InChIKey of 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid?

The InChIKey is WJKWGPWJFMRTFP-RBHJEHRQSA-N. The full InChI is InChI=1S/C40H66N6O10/c1-12-25(4)36(45(9)33(48)22-42-40(53)35(24(2)3)44(7)8)31(54-10)21-32(47)46-19-13-14-30(46)37(55-11)26(5)38(51)43-29(39(52)41-6)20-27-15-17-28(18-16-27)56-23-34(49)50/h15-18,24-26,29-31,35-37H,12-14,19-23H2,1-11H3,(H,41,52)(H,42,53)(H,43,51)(H,49,50)/t25-,26+,29-,30-,31+,35-,36-,37+/m0/s1.

What are the key properties of 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid?

2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid has a molecular weight of 791.00 g/mol, XLogP of 1.55, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(methylamino)-3-oxopropyl]phenoxy]acetic acid is sourced from PubChem (CID 138527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).