(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate

C70H108N8O16 — CID 11804498

IUPAC(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C70H108N8O16/c1-12-13-14-15-16-17-18-19-26-31-51(40-62(83)94-78-58(79)33-34-59(78)80)93-70(90)57(39-47(8)9)76-66(86)54(37-45(4)5)73-67(87)56(41-61(82)92-43-50-29-24-21-25-30-50)75-69(89)63(48(10)11)77-68(88)55(38-46(6)7)74-65(85)53(36-44(2)3)72-64(84)52(71)32-35-60(81)91-42-49-27-22-20-23-28-49/h20-25,27-30,44-48,51-57,63H,12-19,26,31-43,71H2,1-11H3,(H,72,84)(H,73,87)(H,74,85)(H,75,89)(H,76,86)(H,77,88)/t51-,52-,53-,54+,55+,56-,57-,63-/m0/s1
InChIKeyXENOQNAVNJKCJI-RQEJHAFASA-N
MW1317.67 g/mol
LogP7.55
Rot. Bonds45

About (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate

(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate (PubChem CID 11804498) has the molecular formula C70H108N8O16 and a molecular weight of 1317.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate
PubChem CID11804498
Molecular FormulaC70H108N8O16
Molecular Weight1317.67 g/mol
Exact Mass1316.79
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate
SMILESCCCCCCCCCCC[C@@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C70H108N8O16/c1-12-13-14-15-16-17-18-19-26-31-51(40-62(83)94-78-58(79)33-34-59(78)80)93-70(90)57(39-47(8)9)76-66(86)54(37-45(4)5)73-67(87)56(41-61(82)92-43-50-29-24-21-25-30-50)75-69(89)63(48(10)11)77-68(88)55(38-46(6)7)74-65(85)53(36-44(2)3)72-64(84)52(71)32-35-60(81)91-42-49-27-22-20-23-28-49/h20-25,27-30,44-48,51-57,63H,12-19,26,31-43,71H2,1-11H3,(H,72,84)(H,73,87)(H,74,85)(H,75,89)(H,76,86)(H,77,88)/t51-,52-,53-,54+,55+,56-,57-,63-/m0/s1
InChIKeyXENOQNAVNJKCJI-RQEJHAFASA-N
XLogP7.55
TPSA343.20 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001317.67
LogP ≤ 57.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate with MolForge

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Related Compounds

benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate
CID 10796283
dibenzyl (2R)-2-[[(2R,3S)-2-(3-hexadecanoyloxyoctadecanoylamino)-3-hydroxybutanoyl]amino]pentanedioate
CID 88670315
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
1-O-[(3R)-1-amino-1-oxohexadecan-3-yl] 6-O-benzyl (2R)-2-aminohexanedioate
CID 54175512
benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate
CID 11804453
benzyl (4S)-5-amino-4-[[(2S,3S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoate
CID 51427193
(2,5-dioxopyrrolidin-1-yl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11089751
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
5-hexadecan-5-yloxy-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 71336676
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 131739350
2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 3472790

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate (CID 11804498) is (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate is CCCCCCCCCCC[C@@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate?
The InChIKey is XENOQNAVNJKCJI-RQEJHAFASA-N. The full InChI is InChI=1S/C70H108N8O16/c1-12-13-14-15-16-17-18-19-26-31-51(40-62(83)94-78-58(79)33-34-59(78)80)93-70(90)57(39-47(8)9)76-66(86)54(37-45(4)5)73-67(87)56(41-61(82)92-43-50-29-24-21-25-30-50)75-69(89)63(48(10)11)77-68(88)55(38-46(6)7)74-65(85)53(36-44(2)3)72-64(84)52(71)32-35-60(81)91-42-49-27-22-20-23-28-49/h20-25,27-30,44-48,51-57,63H,12-19,26,31-43,71H2,1-11H3,(H,72,84)(H,73,87)(H,74,85)(H,75,89)(H,76,86)(H,77,88)/t51-,52-,53-,54+,55+,56-,57-,63-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate?
(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate has a molecular weight of 1317.67 g/mol, XLogP of 7.55, 45 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate is sourced from PubChem (CID 11804498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).