[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

C67H107N9O15 — CID 160639422

IUPAC[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
SMILESCCCCCCCCCCCCCC[C@@H](C)[C@@H](O)C(CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCn2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)CC)nn2)C(C)C)cc1
InChIInChI=1S/C67H107N9O15/c1-6-8-9-10-11-12-13-14-15-16-17-20-26-46(5)60(82)53(44-89-65-63(85)62(84)61(83)56(42-77)91-65)72-67(88)90-43-48-31-33-50(34-32-48)70-64(86)49(29-25-37-69-66(68)87)40-55(79)59(45(3)4)73-57(80)30-23-19-24-38-76-41-51(74-75-76)35-36-58(81)71-52(54(78)7-2)39-47-27-21-18-22-28-47/h18,21-22,27-28,31-34,41,45-46,49,52-53,56,59-63,65,77,82-85H,6-17,19-20,23-26,29-30,35-40,42-44H2,1-5H3,(H,70,86)(H,71,81)(H,72,88)(H,73,80)(H3,68,69,87)/t46-,49?,52+,53?,56?,59+,60-,61+,62+,63?,65+/m1/s1
InChIKeyFSEMAZIOJFYMKI-IIAFACLFSA-N
MW1278.64 g/mol
LogP6.78
Rot. Bonds47

About [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

[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 (PubChem CID 160639422) has the molecular formula C67H107N9O15 and a molecular weight of 1278.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160639422
Molecular FormulaC67H107N9O15
Molecular Weight1278.64 g/mol
Exact Mass1277.79
IUPAC Name[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
SMILESCCCCCCCCCCCCCC[C@@H](C)[C@@H](O)C(CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCn2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)CC)nn2)C(C)C)cc1
InChIInChI=1S/C67H107N9O15/c1-6-8-9-10-11-12-13-14-15-16-17-20-26-46(5)60(82)53(44-89-65-63(85)62(84)61(83)56(42-77)91-65)72-67(88)90-43-48-31-33-50(34-32-48)70-64(86)49(29-25-37-69-66(68)87)40-55(79)59(45(3)4)73-57(80)30-23-19-24-38-76-41-51(74-75-76)35-36-58(81)71-52(54(78)7-2)39-47-27-21-18-22-28-47/h18,21-22,27-28,31-34,41,45-46,49,52-53,56,59-63,65,77,82-85H,6-17,19-20,23-26,29-30,35-40,42-44H2,1-5H3,(H,70,86)(H,71,81)(H,72,88)(H,73,80)(H3,68,69,87)/t46-,49?,52+,53?,56?,59+,60-,61+,62+,63?,65+/m1/s1
InChIKeyFSEMAZIOJFYMKI-IIAFACLFSA-N
XLogP6.78
TPSA365.21 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds47
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001278.64
LogP ≤ 56.78
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[(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
(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
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
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
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
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
[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158518207
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(2-oxopentyl)carbamate
CID 160694947
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-6-(4-phenylphenyl)hexanamide
CID 25134807
N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-[(4-butyltriazol-1-yl)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
CID 71459632
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(7,7-dimethyloctanoylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-(4,4-dimethylpentyl)carbamate
CID 158907130

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCCCCCCCCCCC[C@@H](C)[C@@H](O)C(CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCn2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)CC)nn2)C(C)C)cc1.
What is the InChIKey of [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?
The InChIKey is FSEMAZIOJFYMKI-IIAFACLFSA-N. The full InChI is InChI=1S/C67H107N9O15/c1-6-8-9-10-11-12-13-14-15-16-17-20-26-46(5)60(82)53(44-89-65-63(85)62(84)61(83)56(42-77)91-65)72-67(88)90-43-48-31-33-50(34-32-48)70-64(86)49(29-25-37-69-66(68)87)40-55(79)59(45(3)4)73-57(80)30-23-19-24-38-76-41-51(74-75-76)35-36-58(81)71-52(54(78)7-2)39-47-27-21-18-22-28-47/h18,21-22,27-28,31-34,41,45-46,49,52-53,56,59-63,65,77,82-85H,6-17,19-20,23-26,29-30,35-40,42-44H2,1-5H3,(H,70,86)(H,71,81)(H,72,88)(H,73,80)(H3,68,69,87)/t46-,49?,52+,53?,56?,59+,60-,61+,62+,63?,65+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1278.64 g/mol, XLogP of 6.78, 47 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160639422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).