(12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid

C36H46N8O7 — CID 71577019

About (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid

(12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid (PubChem CID 71577019) has the molecular formula C36H46N8O7 and a molecular weight of 702.81 g/mol. Its IUPAC name is (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid.

Molecular Properties

• Compound Name: (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid
• PubChem CID: 71577019
• Molecular Formula: C36H46N8O7
• Molecular Weight: 702.81 g/mol
• Exact Mass: 702.35
• IUPAC Name: (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C36H46N8O7/c1-23(37-2)32(45)38-28-11-6-10-26-22-43(42-41-26)18-19-51-27-15-13-25(14-16-27)21-30(36(49)50)40-33(46)29(20-24-8-4-3-5-9-24)39-34(47)31-12-7-17-44(31)35(28)48/h3-5,8-9,13-16,22-23,28-31,37H,6-7,10-12,17-21H2,1-2H3,(H,38,45)(H,39,47)(H,40,46)(H,49,50)/t23-,28-,29-,30-,31-/m0/s1
• InChIKey: OXBAMAUVCLGCOO-LAMIVESZSA-N
• XLogP: 0.62
• TPSA: 196.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.81
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid?

The IUPAC name of (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid (CID 71577019) is (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid.

What is the SMILES notation for (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid?

The canonical SMILES for (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid is CN[C@@H](C)C(=O)N[C@H]1CCCc2cn(nn2)CCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid?

The InChIKey is OXBAMAUVCLGCOO-LAMIVESZSA-N. The full InChI is InChI=1S/C36H46N8O7/c1-23(37-2)32(45)38-28-11-6-10-26-22-43(42-41-26)18-19-51-27-15-13-25(14-16-27)21-30(36(49)50)40-33(46)29(20-24-8-4-3-5-9-24)39-34(47)31-12-7-17-44(31)35(28)48/h3-5,8-9,13-16,22-23,28-31,37H,6-7,10-12,17-21H2,1-2H3,(H,38,45)(H,39,47)(H,40,46)(H,49,50)/t23-,28-,29-,30-,31-/m0/s1.

What are the key properties of (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid?

(12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid has a molecular weight of 702.81 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,18S,21S,24S)-21-benzyl-12-[[(2S)-2-(methylamino)propanoyl]amino]-13,19,22-trioxo-2-oxa-5,6,7,14,20,23-hexazatetracyclo[24.2.2.15,8.014,18]hentriaconta-1(29),6,8(31),26(30),27-pentaene-24-carboxylic acid is sourced from PubChem (CID 71577019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).