methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C40H67N5O9 — CID 102004294

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 102004294) has the molecular formula C40H67N5O9 and a molecular weight of 762.00 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 102004294
• Molecular Formula: C40H67N5O9
• Molecular Weight: 762.00 g/mol
• Exact Mass: 761.49
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• 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](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)O
• InChI: InChI=1S/C40H67N5O9/c1-13-25(4)35(44(9)39(50)33(27(6)46)42-38(49)34(24(2)3)43(7)8)31(52-10)23-32(47)45-21-17-20-30(45)36(53-11)26(5)37(48)41-29(40(51)54-12)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36,46H,13,17,20-23H2,1-12H3,(H,41,48)(H,42,49)/t25-,26+,27+,29-,30-,31+,33-,34-,35-,36+/m0/s1
• InChIKey: LNKAOSPNENGKLF-PHCTUDKASA-N
• XLogP: 2.26
• TPSA: 167.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	762.00
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 102004294) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate 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](NC(=O)[C@H](C(C)C)N(C)C)[C@@H](C)O.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is LNKAOSPNENGKLF-PHCTUDKASA-N. The full InChI is InChI=1S/C40H67N5O9/c1-13-25(4)35(44(9)39(50)33(27(6)46)42-38(49)34(24(2)3)43(7)8)31(52-10)23-32(47)45-21-17-20-30(45)36(53-11)26(5)37(48)41-29(40(51)54-12)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36,46H,13,17,20-23H2,1-12H3,(H,41,48)(H,42,49)/t25-,26+,27+,29-,30-,31+,33-,34-,35-,36+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 762.00 g/mol, XLogP of 2.26, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,3R)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102004294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).