(2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid

C59H94N14O19 — CID 162939803

About (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid

(2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid (PubChem CID 162939803) has the molecular formula C59H94N14O19 and a molecular weight of 1303.48 g/mol. Its IUPAC name is (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
• PubChem CID: 162939803
• Molecular Formula: C59H94N14O19
• Molecular Weight: 1303.48 g/mol
• Exact Mass: 1302.68
• IUPAC Name: (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid
• SMILES: CC(C)CCCCCCC/C=C/CC(=O)N[C@H](CC(N)=O)C(=O)N[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H]([C@@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@H](C)N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H]1C
• InChI: InChI=1S/C59H94N14O19/c1-30(2)19-14-12-10-8-9-11-13-15-22-41(75)65-35(25-40(61)74)52(84)71-49-34(7)64-53(85)39-21-18-24-73(39)57(89)46(31(3)4)69-56(88)48(33(6)60)68-43(77)29-63-50(82)36(26-44(78)79)66-42(76)28-62-51(83)37(27-45(80)81)67-55(87)47(32(5)59(91)92)70-54(86)38-20-16-17-23-72(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H2,61,74)(H,62,83)(H,63,82)(H,64,85)(H,65,75)(H,66,76)(H,67,87)(H,68,77)(H,69,88)(H,70,86)(H,71,84)(H,78,79)(H,80,81)(H,91,92)/b15-13+/t32-,33+,34+,35-,36+,37+,38-,39+,46-,47-,48+,49-/m1/s1
• InChIKey: HVYFVLAUKMGKHL-MRNDTILYSA-N
• XLogP: -3.62
• TPSA: 512.63 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.48
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

The IUPAC name of (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid (CID 162939803) is (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

The canonical SMILES for (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid is CC(C)CCCCCCC/C=C/CC(=O)N[C@H](CC(N)=O)C(=O)N[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H]([C@@H](C)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@H](C)N)C(=O)N[C@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@H]1C.

What is the InChIKey of (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

The InChIKey is HVYFVLAUKMGKHL-MRNDTILYSA-N. The full InChI is InChI=1S/C59H94N14O19/c1-30(2)19-14-12-10-8-9-11-13-15-22-41(75)65-35(25-40(61)74)52(84)71-49-34(7)64-53(85)39-21-18-24-73(39)57(89)46(31(3)4)69-56(88)48(33(6)60)68-43(77)29-63-50(82)36(26-44(78)79)66-42(76)28-62-51(83)37(27-45(80)81)67-55(87)47(32(5)59(91)92)70-54(86)38-20-16-17-23-72(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H2,61,74)(H,62,83)(H,63,82)(H,64,85)(H,65,75)(H,66,76)(H,67,87)(H,68,77)(H,69,88)(H,70,86)(H,71,84)(H,78,79)(H,80,81)(H,91,92)/b15-13+/t32-,33+,34+,35-,36+,37+,38-,39+,46-,47-,48+,49-/m1/s1.

What are the key properties of (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid?

(2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid has a molecular weight of 1303.48 g/mol, XLogP of -3.62, 23 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3R,4S,7S,13R,16S,22S,28S,31R,34R)-16-[(1S)-1-aminoethyl]-3-[[(2R)-4-amino-2-[[(E)-12-methyltridec-3-enoyl]amino]-4-oxobutanoyl]amino]-22,28-bis(carboxymethyl)-4-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-13-propan-2-yl-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-31-yl]propanoic acid is sourced from PubChem (CID 162939803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).