(4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid

C58H94N12O19 — CID 71716665

About (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid

(4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid (PubChem CID 71716665) has the molecular formula C58H94N12O19 and a molecular weight of 1263.45 g/mol. Its IUPAC name is (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid
• PubChem CID: 71716665
• Molecular Formula: C58H94N12O19
• Molecular Weight: 1263.45 g/mol
• Exact Mass: 1262.68
• IUPAC Name: (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid
• SMILES: CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)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/C58H94N12O19/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-42(72)63-36(24-25-46(76)77)53(84)66-39-30-59-54(85)41-22-20-27-70(41)58(89)49(34(3)6-2)68-56(87)50(35(4)71)67-45(75)33-61-52(83)38(29-48(80)81)64-43(73)31-60-51(82)37(28-47(78)79)65-44(74)32-62-55(86)40-21-18-19-26-69(40)57(39)88/h34-41,49-50,71H,5-33H2,1-4H3,(H,59,85)(H,60,82)(H,61,83)(H,62,86)(H,63,72)(H,64,73)(H,65,74)(H,66,84)(H,67,75)(H,68,87)(H,76,77)(H,78,79)(H,80,81)/t34-,35-,36+,37+,38+,39+,40+,41+,49+,50+/m1/s1
• InChIKey: QLINEIWGTGARPU-KEXUMHFMSA-N
• XLogP: -1.92
• TPSA: 463.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.45
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid?

The IUPAC name of (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid (CID 71716665) is (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid is CCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)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 (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid?

The InChIKey is QLINEIWGTGARPU-KEXUMHFMSA-N. The full InChI is InChI=1S/C58H94N12O19/c1-5-7-8-9-10-11-12-13-14-15-16-17-23-42(72)63-36(24-25-46(76)77)53(84)66-39-30-59-54(85)41-22-20-27-70(41)58(89)49(34(3)6-2)68-56(87)50(35(4)71)67-45(75)33-61-52(83)38(29-48(80)81)64-43(73)31-60-51(82)37(28-47(78)79)65-44(74)32-62-55(86)40-21-18-19-26-69(40)57(39)88/h34-41,49-50,71H,5-33H2,1-4H3,(H,59,85)(H,60,82)(H,61,83)(H,62,86)(H,63,72)(H,64,73)(H,65,74)(H,66,84)(H,67,75)(H,68,87)(H,76,77)(H,78,79)(H,80,81)/t34-,35-,36+,37+,38+,39+,40+,41+,49+,50+/m1/s1.

What are the key properties of (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid?

(4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid has a molecular weight of 1263.45 g/mol, XLogP of -1.92, 26 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(3S,7S,13S,16S,22S,28S,34S)-13-[(2R)-butan-2-yl]-22,28-bis(carboxymethyl)-16-[(1R)-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]-5-oxo-4-(pentadecanoylamino)pentanoic acid is sourced from PubChem (CID 71716665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).