3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid

C66H101N13O15 — CID 162819274

About 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid

3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid (PubChem CID 162819274) has the molecular formula C66H101N13O15 and a molecular weight of 1316.61 g/mol. Its IUPAC name is 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid
• PubChem CID: 162819274
• Molecular Formula: C66H101N13O15
• Molecular Weight: 1316.61 g/mol
• Exact Mass: 1315.75
• IUPAC Name: 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid
• SMILES: CCC(C)C1NC(=O)C(CCC(=O)O)NC(=O)C2CC(O)CN2C(=O)C(C(C)CC)NC=C(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(N)=O)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O
• InChI: InChI=1S/C66H101N13O15/c1-11-38(9)53-62(90)74-52(37(7)8)65(93)78-28-18-23-49(78)64(92)77-27-17-22-48(77)60(88)72-45(30-36(5)6)58(86)73-46(33-68-54(39(10)12-2)66(94)79-34-41(80)32-50(79)61(89)69-42(56(84)75-53)24-25-51(81)82)63(91)76-26-16-21-47(76)59(87)71-44(29-35(3)4)57(85)70-43(55(67)83)31-40-19-14-13-15-20-40/h13-15,19-20,33,35-39,41-45,47-50,52-54,68,80H,11-12,16-18,21-32,34H2,1-10H3,(H2,67,83)(H,69,89)(H,70,85)(H,71,87)(H,72,88)(H,73,86)(H,74,90)(H,75,84)(H,81,82)
• InChIKey: WSNONXGZAQRQBF-UHFFFAOYSA-N
• XLogP: 0.19
• TPSA: 397.59 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.61
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid?

The IUPAC name of 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid (CID 162819274) is 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid.

What is the SMILES notation for 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid?

The canonical SMILES for 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid is CCC(C)C1NC(=O)C(CCC(=O)O)NC(=O)C2CC(O)CN2C(=O)C(C(C)CC)NC=C(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(N)=O)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O.

What is the InChIKey of 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid?

The InChIKey is WSNONXGZAQRQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H101N13O15/c1-11-38(9)53-62(90)74-52(37(7)8)65(93)78-28-18-23-49(78)64(92)77-27-17-22-48(77)60(88)72-45(30-36(5)6)58(86)73-46(33-68-54(39(10)12-2)66(94)79-34-41(80)32-50(79)61(89)69-42(56(84)75-53)24-25-51(81)82)63(91)76-26-16-21-47(76)59(87)71-44(29-35(3)4)57(85)70-43(55(67)83)31-40-19-14-13-15-20-40/h13-15,19-20,33,35-39,41-45,47-50,52-54,68,80H,11-12,16-18,21-32,34H2,1-10H3,(H2,67,83)(H,69,89)(H,70,85)(H,71,87)(H,72,88)(H,73,86)(H,74,90)(H,75,84)(H,81,82).

What are the key properties of 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid?

3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid has a molecular weight of 1316.61 g/mol, XLogP of 0.19, 20 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[27-[2-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-12,24-di(butan-2-yl)-20-hydroxy-30-(2-methylpropyl)-2,8,11,14,17,23,29,32-octaoxo-9-propan-2-yl-1,7,10,13,16,22,25,28,31-nonazatetracyclo[31.3.0.03,7.018,22]hexatriacont-26-en-15-yl]propanoic acid is sourced from PubChem (CID 162819274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).