(4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid

C68H91N13O13 — CID 90141148

About (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid

(4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid (PubChem CID 90141148) has the molecular formula C68H91N13O13 and a molecular weight of 1298.55 g/mol. Its IUPAC name is (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid.

Molecular Properties

• Compound Name: (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid
• PubChem CID: 90141148
• Molecular Formula: C68H91N13O13
• Molecular Weight: 1298.55 g/mol
• Exact Mass: 1297.69
• IUPAC Name: (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C/C=C\CC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc2cn(nn2)CC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(C)(C)C
• InChI: InChI=1S/C68H91N13O13/c1-39(69-9)57(82)76-55(67(3,4)5)63(88)71-48-23-13-12-14-24-49(65(90)91)72-60(85)52(36-42-26-28-44-20-16-18-22-46(44)34-42)75-62(87)54-53(30-32-81(54)64(89)56(68(6,7)8)77-58(83)40(2)70-10)94-38-47-37-80(79-78-47)31-29-50(66(92)93-11)73-61(86)51(74-59(48)84)35-41-25-27-43-19-15-17-21-45(43)33-41/h12-13,15-22,25-28,33-34,37,39-40,48-56,69-70H,14,23-24,29-32,35-36,38H2,1-11H3,(H,71,88)(H,72,85)(H,73,86)(H,74,84)(H,75,87)(H,76,82)(H,77,83)(H,90,91)/b13-12-/t39-,40-,48-,49-,50-,51-,52-,53+,54-,55+,56+/m0/s1
• InChIKey: CPBOFIVZBPQTFY-VWLWQATLSA-N
• XLogP: 2.65
• TPSA: 351.61 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.55
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid?

The IUPAC name of (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid (CID 90141148) is (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid.

What is the SMILES notation for (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid?

The canonical SMILES for (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1C/C=C\CC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)OCc2cn(nn2)CC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O)C(C)(C)C.

What is the InChIKey of (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid?

The InChIKey is CPBOFIVZBPQTFY-VWLWQATLSA-N. The full InChI is InChI=1S/C68H91N13O13/c1-39(69-9)57(82)76-55(67(3,4)5)63(88)71-48-23-13-12-14-24-49(65(90)91)72-60(85)52(36-42-26-28-44-20-16-18-22-46(44)34-42)75-62(87)54-53(30-32-81(54)64(89)56(68(6,7)8)77-58(83)40(2)70-10)94-38-47-37-80(79-78-47)31-29-50(66(92)93-11)73-61(86)51(74-59(48)84)35-41-25-27-43-19-15-17-21-45(43)33-41/h12-13,15-22,25-28,33-34,37,39-40,48-56,69-70H,14,23-24,29-32,35-36,38H2,1-11H3,(H,71,88)(H,72,85)(H,73,86)(H,74,84)(H,75,87)(H,76,82)(H,77,83)(H,90,91)/b13-12-/t39-,40-,48-,49-,50-,51-,52-,53+,54-,55+,56+/m0/s1.

What are the key properties of (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid?

(4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid has a molecular weight of 1298.55 g/mol, XLogP of 2.65, 15 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,8S,11S,14S,17E,20S,23S,26S)-7-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-20-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-26-methoxycarbonyl-11,23-bis(naphthalen-2-ylmethyl)-9,12,21,24-tetraoxo-3-oxa-7,10,13,22,25,29,30,31-octazatricyclo[27.2.1.04,8]dotriaconta-1(32),17,30-triene-14-carboxylic acid is sourced from PubChem (CID 90141148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).