(8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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

C42H50N8O7 — CID 71570902

About (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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 71570902) has the molecular formula C42H50N8O7 and a molecular weight of 778.91 g/mol. Its IUPAC name is (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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: 71570902
• Molecular Formula: C42H50N8O7
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.38
• IUPAC Name: (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C1CCCCC1
• InChI: InChI=1S/C42H50N8O7/c1-25(43-2)38(51)46-37(29-9-4-3-5-10-29)41(54)49-23-32-21-36(49)40(53)44-34(20-27-12-15-28-8-6-7-11-30(28)18-27)39(52)45-35(42(55)56)19-26-13-16-33(17-14-26)57-24-31-22-50(32)48-47-31/h6-8,11-18,22,25,29,32,34-37,43H,3-5,9-10,19-21,23-24H2,1-2H3,(H,44,53)(H,45,52)(H,46,51)(H,55,56)/t25-,32-,34-,35-,36-,37-/m0/s1
• InChIKey: NUSGTOGZUYGSQN-VEIWGLSFSA-N
• XLogP: 2.68
• TPSA: 196.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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 71570902) is (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C1CCCCC1.

What is the InChIKey of (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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 NUSGTOGZUYGSQN-VEIWGLSFSA-N. The full InChI is InChI=1S/C42H50N8O7/c1-25(43-2)38(51)46-37(29-9-4-3-5-10-29)41(54)49-23-32-21-36(49)40(53)44-34(20-27-12-15-28-8-6-7-11-30(28)18-27)39(52)45-35(42(55)56)19-26-13-16-33(17-14-26)57-24-31-22-50(32)48-47-31/h6-8,11-18,22,25,29,32,34-37,43H,3-5,9-10,19-21,23-24H2,1-2H3,(H,44,53)(H,45,52)(H,46,51)(H,55,56)/t25-,32-,34-,35-,36-,37-/m0/s1.

What are the key properties of (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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 778.91 g/mol, XLogP of 2.68, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S,17S)-10-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-14-(naphthalen-2-ylmethyl)-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 71570902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).