3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid

C55H82N14O17 — CID 89426284

About 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid

3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid (PubChem CID 89426284) has the molecular formula C55H82N14O17 and a molecular weight of 1211.34 g/mol. Its IUPAC name is 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid
• PubChem CID: 89426284
• Molecular Formula: C55H82N14O17
• Molecular Weight: 1211.34 g/mol
• Exact Mass: 1210.60
• IUPAC Name: 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CC1NC(=O)CNC(=O)C2CC(O)CN2C(=O)C(CC(N)=O)NC2=CC(C)C2NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC1=O)C(N)=O
• InChI: InChI=1S/C55H82N14O17/c1-5-26(2)45(47(58)78)66-51(82)35(18-29-11-7-6-8-12-29)61-41(74)22-36-50(81)64-33(14-15-43(76)77)48(79)63-32(13-9-10-16-56)49(80)67-46(28(4)70)55(86)69-25-31(72)20-39(69)53(84)65-44-27(3)17-34(44)60-37(21-40(57)73)54(85)68-24-30(71)19-38(68)52(83)59-23-42(75)62-36/h6-8,11-12,17,26-28,30-33,35-39,44-46,60,70-72H,5,9-10,13-16,18-25,56H2,1-4H3,(H2,57,73)(H2,58,78)(H,59,83)(H,61,74)(H,62,75)(H,63,79)(H,64,81)(H,65,84)(H,66,82)(H,67,80)(H,76,77)
• InChIKey: HDBGUJXPJBVABG-UHFFFAOYSA-N
• XLogP: -6.66
• TPSA: 495.64 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.34
LogP ≤ 5	-6.66
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid?

The IUPAC name of 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid (CID 89426284) is 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid.

What is the SMILES notation for 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid?

The canonical SMILES for 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid is CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)CC1NC(=O)CNC(=O)C2CC(O)CN2C(=O)C(CC(N)=O)NC2=CC(C)C2NC(=O)C2CC(O)CN2C(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC1=O)C(N)=O.

What is the InChIKey of 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid?

The InChIKey is HDBGUJXPJBVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82N14O17/c1-5-26(2)45(47(58)78)66-51(82)35(18-29-11-7-6-8-12-29)61-41(74)22-36-50(81)64-33(14-15-43(76)77)48(79)63-32(13-9-10-16-56)49(80)67-46(28(4)70)55(86)69-25-31(72)20-39(69)53(84)65-44-27(3)17-34(44)60-37(21-40(57)73)54(85)68-24-30(71)19-38(68)52(83)59-23-42(75)62-36/h6-8,11-12,17,26-28,30-33,35-39,44-46,60,70-72H,5,9-10,13-16,18-25,56H2,1-4H3,(H2,57,73)(H2,58,78)(H,59,83)(H,61,74)(H,62,75)(H,63,79)(H,64,81)(H,65,84)(H,66,82)(H,67,80)(H,76,77).

What are the key properties of 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid?

3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid has a molecular weight of 1211.34 g/mol, XLogP of -6.66, 20 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[27-(4-aminobutyl)-21-[2-[[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-9-(2-amino-2-oxoethyl)-13,34-dihydroxy-30-(1-hydroxyethyl)-5-methyl-2,10,16,19,22,25,28,31-octaoxo-3,8,11,17,20,23,26,29,32-nonazatetracyclo[30.3.0.04,7.011,15]pentatriacont-6-en-24-yl]propanoic acid is sourced from PubChem (CID 89426284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).