(3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid

C57H90N12O19 — CID 139583480

About (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 139583480) has the molecular formula C57H90N12O19 and a molecular weight of 1247.41 g/mol. Its IUPAC name is (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid
• PubChem CID: 139583480
• Molecular Formula: C57H90N12O19
• Molecular Weight: 1247.41 g/mol
• Exact Mass: 1246.64
• IUPAC Name: (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H](C(C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C2CCCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C)CNC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C57H90N12O19/c1-6-33(4)48-57(88)69-24-18-21-40(69)53(84)58-28-38(65-52(83)37(27-47(79)80)62-41(71)22-15-13-11-9-7-8-10-12-14-19-32(2)3)56(87)68-23-17-16-20-39(68)54(85)61-30-43(73)64-35(25-45(75)76)50(81)59-29-42(72)63-36(26-46(77)78)51(82)60-31-44(74)66-49(34(5)70)55(86)67-48/h15,22,32-40,48-49,70H,6-14,16-21,23-31H2,1-5H3,(H,58,84)(H,59,81)(H,60,82)(H,61,85)(H,62,71)(H,63,72)(H,64,73)(H,65,83)(H,66,74)(H,67,86)(H,75,76)(H,77,78)(H,79,80)/b22-15+/t33?,34?,35-,36-,37-,38-,39?,40-,48-,49+/m0/s1
• InChIKey: JHAQMJWHVDTRJM-QCOCLPGKSA-N
• XLogP: -2.68
• TPSA: 463.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.41
LogP ≤ 5	-2.68
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)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid (CID 139583480) is (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid is CCC(C)[C@@H]1NC(=O)[C@@H](C(C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C2CCCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C)CNC(=O)[C@@H]2CCCN2C1=O.

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

The InChIKey is JHAQMJWHVDTRJM-QCOCLPGKSA-N. The full InChI is InChI=1S/C57H90N12O19/c1-6-33(4)48-57(88)69-24-18-21-40(69)53(84)58-28-38(65-52(83)37(27-47(79)80)62-41(71)22-15-13-11-9-7-8-10-12-14-19-32(2)3)56(87)68-23-17-16-20-39(68)54(85)61-30-43(73)64-35(25-45(75)76)50(81)59-29-42(72)63-36(26-46(77)78)51(82)60-31-44(74)66-49(34(5)70)55(86)67-48/h15,22,32-40,48-49,70H,6-14,16-21,23-31H2,1-5H3,(H,58,84)(H,59,81)(H,60,82)(H,61,85)(H,62,71)(H,63,72)(H,64,73)(H,65,83)(H,66,74)(H,67,86)(H,75,76)(H,77,78)(H,79,80)/b22-15+/t33?,34?,35-,36-,37-,38-,39?,40-,48-,49+/m0/s1.

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

(3S)-4-[[(3S,7S,13S,16R,22S,28S)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 1247.41 g/mol, XLogP of -2.68, 23 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)-13-butan-2-yl-22,28-bis(carboxymethyl)-16-(1-hydroxyethyl)-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-3-yl]amino]-3-[[(E)-13-methyltetradec-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139583480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).