[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

C40H68N4O8 — CID 636710

About [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate

[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (PubChem CID 636710) has the molecular formula C40H68N4O8 and a molecular weight of 733.00 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
• PubChem CID: 636710
• Molecular Formula: C40H68N4O8
• Molecular Weight: 733.00 g/mol
• Exact Mass: 732.50
• IUPAC Name: [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)Cc1ccccc1)OC)C(C)C)N(C)C
• InChI: InChI=1S/C40H68N4O8/c1-13-27(6)36(42(8)9)38(47)41-34(25(2)3)39(48)43(10)35(26(4)5)32(50-11)23-33(46)44-21-17-20-31(44)37(51-12)28(7)40(49)52-30(24-45)22-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-32,34-37,45H,13,17,20-24H2,1-12H3,(H,41,47)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1
• InChIKey: LERBYHJLOKXDNI-UUFHNPECSA-N
• XLogP: 3.78
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.00
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?

The IUPAC name of [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (CID 636710) is [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?

The canonical SMILES for [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is CC[C@H](C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)Cc1ccccc1)OC)C(C)C)N(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?

The InChIKey is LERBYHJLOKXDNI-UUFHNPECSA-N. The full InChI is InChI=1S/C40H68N4O8/c1-13-27(6)36(42(8)9)38(47)41-34(25(2)3)39(48)43(10)35(26(4)5)32(50-11)23-33(46)44-21-17-20-31(44)37(51-12)28(7)40(49)52-30(24-45)22-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-32,34-37,45H,13,17,20-24H2,1-12H3,(H,41,47)/t27-,28+,30-,31-,32+,34-,35-,36-,37+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate?

[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate has a molecular weight of 733.00 g/mol, XLogP of 3.78, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylhexanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 636710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).