[(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate

C84H136N6O16 — CID 118557578

IUPAC[(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCC)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C(=O)OCc1ccc(N)cc1)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C84H136N6O16/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-51-73(92)105-71(50-38-36-34-32-30-18-16-14-12-10-8-6-2)75(93)70(60-102-81-78(96)77(95)76(94)72(57-91)106-81)90(84(101)104-58-62-52-54-63(85)55-53-62)80(98)69(49-44-56-87-82(86)99)88-79(97)74(61(3)4)89-83(100)103-59-68-66-47-42-40-45-64(66)65-46-41-43-48-67(65)68/h40-43,45-48,52-55,61,68-72,74-78,81,91,93-96H,5-39,44,49-51,56-60,85H2,1-4H3,(H,88,97)(H,89,100)(H3,86,87,99)/t69-,70-,71+,72+,74-,75-,76-,77-,78+,81-/m0/s1
InChIKeyRNNBKBDVKPYRKL-SQMFBTGDSA-N
MW1486.04 g/mol
LogP15.16
Rot. Bonds58

About [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate

[(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate (PubChem CID 118557578) has the molecular formula C84H136N6O16 and a molecular weight of 1486.04 g/mol. Its IUPAC name is [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate
PubChem CID118557578
Molecular FormulaC84H136N6O16
Molecular Weight1486.04 g/mol
Exact Mass1485.00
IUPAC Name[(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCC)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C(=O)OCc1ccc(N)cc1)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C84H136N6O16/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-51-73(92)105-71(50-38-36-34-32-30-18-16-14-12-10-8-6-2)75(93)70(60-102-81-78(96)77(95)76(94)72(57-91)106-81)90(84(101)104-58-62-52-54-63(85)55-53-62)80(98)69(49-44-56-87-82(86)99)88-79(97)74(61(3)4)89-83(100)103-59-68-66-47-42-40-45-64(66)65-46-41-43-48-67(65)68/h40-43,45-48,52-55,61,68-72,74-78,81,91,93-96H,5-39,44,49-51,56-60,85H2,1-4H3,(H,88,97)(H,89,100)(H3,86,87,99)/t69-,70-,71+,72+,74-,75-,76-,77-,78+,81-/m0/s1
InChIKeyRNNBKBDVKPYRKL-SQMFBTGDSA-N
XLogP15.16
TPSA341.09 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds58
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001486.04
LogP ≤ 515.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate with MolForge

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Related Compounds

[(2S,3S,4R)-2-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]-[(4-aminophenyl)methoxycarbonyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate
CID 118557589
(2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 175994966
propan-2-yl (2S)-2-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-6-diazo-5-oxohexanoate
CID 137034083
6-azidohexan-3-one;[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[12-[5-(methylamino)-5-oxopentyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
CID 167612848
[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] octanoate
CID 164829615
1-O-benzyl 4-O-[[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl] butanedioate
CID 161133907
[(2S,3S,4R)-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(4-oxopentanoylamino)heptanoyl]amino]phenyl]methoxycarbonylamino]-4-hydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-3-yl] hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoate
CID 159108861
[(2S,3S,4R)-2-amino-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] 11-(4-fluorophenyl)undecanoate
CID 118557579
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[6-[4-[3-oxo-3-[[(2S)-3-oxo-1-phenylpentan-2-yl]amino]propyl]triazol-1-yl]hexanoylamino]heptanoyl]amino]phenyl]methyl N-[(3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamate
CID 160639422
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(hexadecanoylamino)pentanoic acid
CID 51340573
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
CID 25134762
N-[(2S,3S,4R)-3,4-dihydroxy-14-phenyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]hexacosanamide
CID 153423637

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?
The IUPAC name of [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate (CID 118557578) is [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate.
What is the SMILES notation for [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?
The canonical SMILES for [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCCCCC)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C(=O)OCc1ccc(N)cc1)C(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?
The InChIKey is RNNBKBDVKPYRKL-SQMFBTGDSA-N. The full InChI is InChI=1S/C84H136N6O16/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-51-73(92)105-71(50-38-36-34-32-30-18-16-14-12-10-8-6-2)75(93)70(60-102-81-78(96)77(95)76(94)72(57-91)106-81)90(84(101)104-58-62-52-54-63(85)55-53-62)80(98)69(49-44-56-87-82(86)99)88-79(97)74(61(3)4)89-83(100)103-59-68-66-47-42-40-45-64(66)65-46-41-43-48-67(65)68/h40-43,45-48,52-55,61,68-72,74-78,81,91,93-96H,5-39,44,49-51,56-60,85H2,1-4H3,(H,88,97)(H,89,100)(H3,86,87,99)/t69-,70-,71+,72+,74-,75-,76-,77-,78+,81-/m0/s1.
What are the key properties of [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate?
[(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate has a molecular weight of 1486.04 g/mol, XLogP of 15.16, 58 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-[(4-aminophenyl)methoxycarbonyl-[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-4-yl] hexacosanoate is sourced from PubChem (CID 118557578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).