(8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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

C35H44N8O7 — CID 71571046

IUPAC(8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C
InChIInChI=1S/C35H44N8O7/c1-20(2)30(39-31(44)21(3)36-4)34(47)42-18-25-16-29(42)33(46)37-27(14-22-8-6-5-7-9-22)32(45)38-28(35(48)49)15-23-10-12-26(13-11-23)50-19-24-17-43(25)41-40-24/h5-13,17,20-21,25,27-30,36H,14-16,18-19H2,1-4H3,(H,37,46)(H,38,45)(H,39,44)(H,48,49)/t21-,25-,27-,28-,29-,30-/m0/s1
InChIKeyKYRYMPQYDXQCLJ-JCHFQAAWSA-N
MW688.79 g/mol
LogP0.60
Rot. Bonds8

About (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 71571046) has the molecular formula C35H44N8O7 and a molecular weight of 688.79 g/mol. Its IUPAC name is (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 CID71571046
Molecular FormulaC35H44N8O7
Molecular Weight688.79 g/mol
Exact Mass688.33
IUPAC Name(8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C
InChIInChI=1S/C35H44N8O7/c1-20(2)30(39-31(44)21(3)36-4)34(47)42-18-25-16-29(42)33(46)37-27(14-22-8-6-5-7-9-22)32(45)38-28(35(48)49)15-23-10-12-26(13-11-23)50-19-24-17-43(25)41-40-24/h5-13,17,20-21,25,27-30,36H,14-16,18-19H2,1-4H3,(H,37,46)(H,38,45)(H,39,44)(H,48,49)/t21-,25-,27-,28-,29-,30-/m0/s1
InChIKeyKYRYMPQYDXQCLJ-JCHFQAAWSA-N
XLogP0.60
TPSA196.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.79
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 71571046) is (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C.
What is the InChIKey of (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 KYRYMPQYDXQCLJ-JCHFQAAWSA-N. The full InChI is InChI=1S/C35H44N8O7/c1-20(2)30(39-31(44)21(3)36-4)34(47)42-18-25-16-29(42)33(46)37-27(14-22-8-6-5-7-9-22)32(45)38-28(35(48)49)15-23-10-12-26(13-11-23)50-19-24-17-43(25)41-40-24/h5-13,17,20-21,25,27-30,36H,14-16,18-19H2,1-4H3,(H,37,46)(H,38,45)(H,39,44)(H,48,49)/t21-,25-,27-,28-,29-,30-/m0/s1.
What are the key properties of (8S,11S,14S,17S)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 688.79 g/mol, XLogP of 0.60, 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)-14-benzyl-10-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-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 71571046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).