(2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C40H67N5O10 — CID 118087198

About (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 118087198) has the molecular formula C40H67N5O10 and a molecular weight of 778.00 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 118087198
• Molecular Formula: C40H67N5O10
• Molecular Weight: 778.00 g/mol
• Exact Mass: 777.49
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C40H67N5O10/c1-13-24(6)35(44(10)39(51)33(22(2)3)42-38(50)34(23(4)5)43(8)9)31(54-11)20-32(48)45-21-28(47)19-30(45)36(55-12)25(7)37(49)41-29(40(52)53)18-26-14-16-27(46)17-15-26/h14-17,22-25,28-31,33-36,46-47H,13,18-21H2,1-12H3,(H,41,49)(H,42,50)(H,52,53)/t24-,25+,28+,29-,30-,31+,33-,34-,35-,36+/m0/s1
• InChIKey: OSHXPSZZFSTWNW-DVEAKSCJSA-N
• XLogP: 2.12
• TPSA: 198.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.00
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 118087198) is (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1C[C@H](O)C[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is OSHXPSZZFSTWNW-DVEAKSCJSA-N. The full InChI is InChI=1S/C40H67N5O10/c1-13-24(6)35(44(10)39(51)33(22(2)3)42-38(50)34(23(4)5)43(8)9)31(54-11)20-32(48)45-21-28(47)19-30(45)36(55-12)25(7)37(49)41-29(40(52)53)18-26-14-16-27(46)17-15-26/h14-17,22-25,28-31,33-36,46-47H,13,18-21H2,1-12H3,(H,41,49)(H,42,50)(H,52,53)/t24-,25+,28+,29-,30-,31+,33-,34-,35-,36+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 778.00 g/mol, XLogP of 2.12, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S,4R)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]-4-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 118087198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).