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

C41H70N4O8 — CID 10818833

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

[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (PubChem CID 10818833) has the molecular formula C41H70N4O8 and a molecular weight of 747.03 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]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,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
• PubChem CID: 10818833
• Molecular Formula: C41H70N4O8
• Molecular Weight: 747.03 g/mol
• Exact Mass: 746.52
• IUPAC Name: [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)CC
• InChI: InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
• InChIKey: SFXKEJBUVQPGJV-CCEKAITJSA-N
• XLogP: 4.17
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.03
LogP ≤ 5	4.17
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,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]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,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate (CID 10818833) is [(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]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,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]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,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@H](CO)Cc1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)CC.

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

The InChIKey is SFXKEJBUVQPGJV-CCEKAITJSA-N. The full InChI is InChI=1S/C41H70N4O8/c1-13-27(5)35(42-39(48)36(26(3)4)43(8)9)40(49)44(10)37(28(6)14-2)33(51-11)24-34(47)45-22-18-21-32(45)38(52-12)29(7)41(50)53-31(25-46)23-30-19-16-15-17-20-30/h15-17,19-20,26-29,31-33,35-38,46H,13-14,18,21-25H2,1-12H3,(H,42,48)/t27-,28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1.

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

[(2S)-1-hydroxy-3-phenylpropan-2-yl] (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate has a molecular weight of 747.03 g/mol, XLogP of 4.17, 22 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,5S)-4-[[(2S,3S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 10818833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).