(8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid

C39H50N8O7 — CID 71570904

About (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid

(8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid (PubChem CID 71570904) has the molecular formula C39H50N8O7 and a molecular weight of 742.88 g/mol. Its IUPAC name is (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
• PubChem CID: 71570904
• Molecular Formula: C39H50N8O7
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.38
• IUPAC Name: (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCc1cn2nn1
• InChI: InChI=1S/C39H50N8O7/c1-24(40-2)35(48)42-32(18-26-11-7-4-8-12-26)38(51)46-22-29-20-34(46)37(50)41-31(17-25-9-5-3-6-10-25)36(49)43-33(39(52)53)19-27-13-15-30(16-14-27)54-23-28-21-47(29)45-44-28/h3,5-6,9-10,13-16,21,24,26,29,31-34,40H,4,7-8,11-12,17-20,22-23H2,1-2H3,(H,41,50)(H,42,48)(H,43,49)(H,52,53)/t24-,29-,31-,32-,33?,34-/m0/s1
• InChIKey: ZZWMGPIEXGCBGG-JMJZQCBESA-N
• XLogP: 1.92
• TPSA: 196.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?

The IUPAC name of (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid (CID 71570904) is (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid is CN[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)OCc1cn2nn1.

What is the InChIKey of (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?

The InChIKey is ZZWMGPIEXGCBGG-JMJZQCBESA-N. The full InChI is InChI=1S/C39H50N8O7/c1-24(40-2)35(48)42-32(18-26-11-7-4-8-12-26)38(51)46-22-29-20-34(46)37(50)41-31(17-25-9-5-3-6-10-25)36(49)43-33(39(52)53)19-27-13-15-30(16-14-27)54-23-28-21-47(29)45-44-28/h3,5-6,9-10,13-16,21,24,26,29,31-34,40H,4,7-8,11-12,17-20,22-23H2,1-2H3,(H,41,50)(H,42,48)(H,43,49)(H,52,53)/t24-,29-,31-,32-,33?,34-/m0/s1.

What are the key properties of (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid?

(8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid has a molecular weight of 742.88 g/mol, XLogP of 1.92, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-benzyl-10-[(2S)-3-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]-12,15-dioxo-2-oxa-5,6,7,10,13,16-hexazatetracyclo[17.2.2.14,7.18,11]pentacosa-1(22),4(25),5,19(23),20-pentaene-17-carboxylic acid is sourced from PubChem (CID 71570904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).