[(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

C75H85N5O16 — CID 159108861

IUPAC[(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
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H]([C@H](O)CCCCCCCCCCCCCC)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(C)=O)C(C)C)cc1
InChIInChI=1S/C75H85N5O16/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44-66(86)96-71(62(83)43-39-37-35-33-31-19-17-15-13-11-9-7-2)61(55-93-73-70(89)69(88)68(87)64(53-81)95-73)79-75(92)94-54-58-46-48-60(49-47-58)78-72(90)59(42-41-51-77-74(76)91)52-63(84)67(56(3)4)80-65(85)50-45-57(5)82/h46-49,56,59,61-62,64,67-71,73,81,83,87-89H,7,9,11,13,15,17,19,31,33,35,37,39,41-43,45,50-55H2,1-5H3,(H,78,90)(H,79,92)(H,80,85)(H3,76,77,91)/t59-,61+,62-,64?,67+,68+,69+,70?,71+,73+/m1/s1
InChIKeyMMHOZKZPVBBCAL-CBPUZAERSA-N
MW1312.52 g/mol
LogP3.99
Rot. Bonds37

About [(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

[(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 (PubChem CID 159108861) has the molecular formula C75H85N5O16 and a molecular weight of 1312.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159108861
Molecular FormulaC75H85N5O16
Molecular Weight1312.52 g/mol
Exact Mass1311.60
IUPAC Name[(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
SMILESCC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H]([C@H](O)CCCCCCCCCCCCCC)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(C)=O)C(C)C)cc1
InChIInChI=1S/C75H85N5O16/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44-66(86)96-71(62(83)43-39-37-35-33-31-19-17-15-13-11-9-7-2)61(55-93-73-70(89)69(88)68(87)64(53-81)95-73)79-75(92)94-54-58-46-48-60(49-47-58)78-72(90)59(42-41-51-77-74(76)91)52-63(84)67(56(3)4)80-65(85)50-45-57(5)82/h46-49,56,59,61-62,64,67-71,73,81,83,87-89H,7,9,11,13,15,17,19,31,33,35,37,39,41-43,45,50-55H2,1-5H3,(H,78,90)(H,79,92)(H,80,85)(H3,76,77,91)/t59-,61+,62-,64?,67+,68+,69+,70?,71+,73+/m1/s1
InChIKeyMMHOZKZPVBBCAL-CBPUZAERSA-N
XLogP3.99
TPSA331.70 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.52
LogP ≤ 53.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[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
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
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(heptanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 157248877
[4-[[(2R)-5-[(5-amino-4-oxopentanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 161364493
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-(6-oxoheptanoylamino)heptanoyl]amino]phenyl]methyl deuterioformate
CID 147154379
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2R)-5-acetamido-2-[3-(carbamoylamino)propyl]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 158648208
(4S,7R)-11-amino-4-[[(2R,5S)-7-amino-5-[[(2S,5S,6S)-5-[[(2S,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-benzyl-6-[1-[6-[[(3S)-7-[4-[[(3R,4S,6S)-6-[(2S,3S,4R)-2-(hexacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaynoylamino)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methylcarbamoyloxymethyl]anilino]-2-methyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]triazol-4-yl]-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxo-6-phenylhexanoyl]amino]-2-(hydroxymethyl)-4-oxononanoyl]amino]-2-[(2S)-butan-2-yl]-6-methyl-4-oxooctanoyl]amino]-2-benzyl-4,7-dioxoheptanoyl]amino]-7-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-5-oxoundecanoic acid
CID 159460134
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
[(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
(2R)-9-amino-5-[[(2R,5S)-5-[[(2S,5S,6S)-2-(2-amino-2-oxoethyl)-5-[[(2S,5S)-5-[[(2R,5S)-2-(3-aminopropyl)-5-[[(2R,5S)-2-benzyl-5-[5-[(4R,6S)-5-[[(3R,6R)-9-(carbamoylamino)-6-[[4-[[(2S,3R,4R)-3-hydroxy-4-methyl-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]carbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamoyloxymethyl]-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]pentanoylamino]-4-oxo-6-phenylhexanoyl]amino]-8-carbamimidamido-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-6-hydroxy-4-oxohexanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-2-(2-carboxyethyl)-4-oxo-6-phenylhexanoyl]amino]-2-(2-methylpropyl)-4-oxononanoic acid
CID 162029994
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC(=O)O[C@H]([C@H](O)CCCCCCCCCCCCCC)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCC(C)=O)C(C)C)cc1.
What is the InChIKey of [(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?
The InChIKey is MMHOZKZPVBBCAL-CBPUZAERSA-N. The full InChI is InChI=1S/C75H85N5O16/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-44-66(86)96-71(62(83)43-39-37-35-33-31-19-17-15-13-11-9-7-2)61(55-93-73-70(89)69(88)68(87)64(53-81)95-73)79-75(92)94-54-58-46-48-60(49-47-58)78-72(90)59(42-41-51-77-74(76)91)52-63(84)67(56(3)4)80-65(85)50-45-57(5)82/h46-49,56,59,61-62,64,67-71,73,81,83,87-89H,7,9,11,13,15,17,19,31,33,35,37,39,41-43,45,50-55H2,1-5H3,(H,78,90)(H,79,92)(H,80,85)(H3,76,77,91)/t59-,61+,62-,64?,67+,68+,69+,70?,71+,73+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1312.52 g/mol, XLogP of 3.99, 37 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159108861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).