(3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid

C55H86N12O19 — CID 163062165

About (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 163062165) has the molecular formula C55H86N12O19 and a molecular weight of 1219.36 g/mol. Its IUPAC name is (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid
• PubChem CID: 163062165
• Molecular Formula: C55H86N12O19
• Molecular Weight: 1219.36 g/mol
• Exact Mass: 1218.61
• IUPAC Name: (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)CCCCCCCC/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]2CCCCN2C1=O
• InChI: InChI=1S/C55H86N12O19/c1-30(2)17-12-10-8-6-7-9-11-13-20-39(69)60-35(25-45(77)78)50(81)63-36-26-56-51(82)38-19-16-22-67(38)55(86)46(31(3)4)65-53(84)47(32(5)68)64-42(72)29-58-49(80)34(24-44(75)76)61-40(70)27-57-48(79)33(23-43(73)74)62-41(71)28-59-52(83)37-18-14-15-21-66(37)54(36)85/h13,20,30-38,46-47,68H,6-12,14-19,21-29H2,1-5H3,(H,56,82)(H,57,79)(H,58,80)(H,59,83)(H,60,69)(H,61,70)(H,62,71)(H,63,81)(H,64,72)(H,65,84)(H,73,74)(H,75,76)(H,77,78)/b20-13+/t32-,33+,34+,35+,36+,37-,38+,46+,47-/m1/s1
• InChIKey: QXFRJGDMWUVSSK-OSCYVIFJSA-N
• XLogP: -3.46
• TPSA: 463.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.36
LogP ≤ 5	-3.46
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid (CID 163062165) is (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid is CC(C)CCCCCCCC/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]2CCCCN2C1=O.

What is the InChIKey of (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid?

The InChIKey is QXFRJGDMWUVSSK-OSCYVIFJSA-N. The full InChI is InChI=1S/C55H86N12O19/c1-30(2)17-12-10-8-6-7-9-11-13-20-39(69)60-35(25-45(77)78)50(81)63-36-26-56-51(82)38-19-16-22-67(38)55(86)46(31(3)4)65-53(84)47(32(5)68)64-42(72)29-58-49(80)34(24-44(75)76)61-40(70)27-57-48(79)33(23-43(73)74)62-41(71)28-59-52(83)37-18-14-15-21-66(37)54(36)85/h13,20,30-38,46-47,68H,6-12,14-19,21-29H2,1-5H3,(H,56,82)(H,57,79)(H,58,80)(H,59,83)(H,60,69)(H,61,70)(H,62,71)(H,63,81)(H,64,72)(H,65,84)(H,73,74)(H,75,76)(H,77,78)/b20-13+/t32-,33+,34+,35+,36+,37-,38+,46+,47-/m1/s1.

What are the key properties of (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 1219.36 g/mol, XLogP of -3.46, 21 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(3S,7S,13S,16R,22S,28S,34R)-22,28-bis(carboxymethyl)-16-[(1R)-1-hydroxyethyl]-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-3-yl]amino]-3-[[(E)-12-methyltridec-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 163062165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).