(17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid

C42H50N8O8 — CID 90657109

About (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid

(17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid (PubChem CID 90657109) has the molecular formula C42H50N8O8 and a molecular weight of 794.91 g/mol. Its IUPAC name is (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
• PubChem CID: 90657109
• Molecular Formula: C42H50N8O8
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.38
• IUPAC Name: (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-13-17-33(18-14-29)58-26-31-25-49(48-47-31)19-7-21-57-32-15-11-30(12-16-32)24-36(42(55)56)46-39(52)34(22-28-8-4-3-5-9-28)44-40(53)37-10-6-20-50(37)41(35)54/h3-5,8-9,11-18,25,27,34-37,43H,6-7,10,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56)/t27-,34-,35-,36-,37-/m0/s1
• InChIKey: XITPCGBUBFPITJ-WMENYLNASA-N
• XLogP: 1.81
• TPSA: 206.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

The IUPAC name of (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid (CID 90657109) is (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid.

What is the SMILES notation for (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

The canonical SMILES for (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

The InChIKey is XITPCGBUBFPITJ-WMENYLNASA-N. The full InChI is InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-13-17-33(18-14-29)58-26-31-25-49(48-47-31)19-7-21-57-32-15-11-30(12-16-32)24-36(42(55)56)46-39(52)34(22-28-8-4-3-5-9-28)44-40(53)37-10-6-20-50(37)41(35)54/h3-5,8-9,11-18,25,27,34-37,43H,6-7,10,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56)/t27-,34-,35-,36-,37-/m0/s1.

What are the key properties of (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid?

(17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid has a molecular weight of 794.91 g/mol, XLogP of 1.81, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,20S,23S,29S)-20-benzyl-29-[[(2S)-2-(methylamino)propanoyl]amino]-19,22,28-trioxo-2,11-dioxa-5,6,7,18,21,27-hexazapentacyclo[29.2.2.212,15.14,7.023,27]octatriaconta-1(34),4(38),5,12,14,31(35),32,36-octaene-17-carboxylic acid is sourced from PubChem (CID 90657109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).