(8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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

C34H40N8O7 — CID 71570905

About (8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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 71570905) has the molecular formula C34H40N8O7 and a molecular weight of 672.74 g/mol. Its IUPAC name is (8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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: 71570905
• Molecular Formula: C34H40N8O7
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.30
• IUPAC Name: (8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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)NC1(C(=O)N2C[C@@H]3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C(=O)O)Cc2ccc(cc2)OCc2cn3nn2)CC1
• InChI: InChI=1S/C34H40N8O7/c1-20(35-2)29(43)38-34(12-13-34)33(48)41-18-24-16-28(41)31(45)36-26(14-21-6-4-3-5-7-21)30(44)37-27(32(46)47)15-22-8-10-25(11-9-22)49-19-23-17-42(24)40-39-23/h3-11,17,20,24,26-28,35H,12-16,18-19H2,1-2H3,(H,36,45)(H,37,44)(H,38,43)(H,46,47)/t20-,24-,26-,27?,28-/m0/s1
• InChIKey: XOSLUSMKYNBJKZ-JRLWYBAXSA-N
• XLogP: 0.11
• TPSA: 196.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	0.11
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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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 71570905) is (8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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)NC1(C(=O)N2C[C@@H]3C[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)NC(C(=O)O)Cc2ccc(cc2)OCc2cn3nn2)CC1.

What is the InChIKey of (8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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 XOSLUSMKYNBJKZ-JRLWYBAXSA-N. The full InChI is InChI=1S/C34H40N8O7/c1-20(35-2)29(43)38-34(12-13-34)33(48)41-18-24-16-28(41)31(45)36-26(14-21-6-4-3-5-7-21)30(44)37-27(32(46)47)15-22-8-10-25(11-9-22)49-19-23-17-42(24)40-39-23/h3-11,17,20,24,26-28,35H,12-16,18-19H2,1-2H3,(H,36,45)(H,37,44)(H,38,43)(H,46,47)/t20-,24-,26-,27?,28-/m0/s1.

What are the key properties of (8S,11S,14S)-14-benzyl-10-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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 672.74 g/mol, XLogP of 0.11, 7 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-[1-[[(2S)-2-(methylamino)propanoyl]amino]cyclopropanecarbonyl]-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 71570905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).