[(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium

C47H63N6O7+ — CID 126700632

IUPAC[(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@@H](C(=O)OC(C)(C)C)[N+](C)(C)C
InChIInChI=1S/C47H62N6O7/c1-14-28-23(2)30-22-35-38(27(6)54)25(4)32(50-35)20-31-24(3)29(17-18-37(55)48-19-15-16-36(53(10,11)12)45(57)60-47(7,8)9)42(51-31)40-41(46(58)59-13)44(56)39-26(5)33(52-43(39)40)21-34(28)49-30/h20-24,28-29,36,41H,14-19H2,1-13H3,(H2-,48,49,50,51,52,54,55,56)/p+1/t23-,24+,28-,29+,36+,41?/m1/s1
InChIKeyZDCAPHSXMWLRQJ-UAHQOIKHSA-O
MW824.06 g/mol
LogP7.86
Rot. Bonds12

About [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium

[(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium (PubChem CID 126700632) has the molecular formula C47H63N6O7+ and a molecular weight of 824.06 g/mol. Its IUPAC name is [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium
PubChem CID126700632
Molecular FormulaC47H63N6O7+
Molecular Weight824.06 g/mol
Exact Mass823.48
IUPAC Name[(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@@H](C(=O)OC(C)(C)C)[N+](C)(C)C
InChIInChI=1S/C47H62N6O7/c1-14-28-23(2)30-22-35-38(27(6)54)25(4)32(50-35)20-31-24(3)29(17-18-37(55)48-19-15-16-36(53(10,11)12)45(57)60-47(7,8)9)42(51-31)40-41(46(58)59-13)44(56)39-26(5)33(52-43(39)40)21-34(28)49-30/h20-24,28-29,36,41H,14-19H2,1-13H3,(H2-,48,49,50,51,52,54,55,56)/p+1/t23-,24+,28-,29+,36+,41?/m1/s1
InChIKeyZDCAPHSXMWLRQJ-UAHQOIKHSA-O
XLogP7.86
TPSA173.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.06
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium with MolForge

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Related Compounds

Bacteriochlorophyll
CID 6440857
Talaporfin sodium
CID 5488036
(2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioic acid
CID 56643487
(2S)-2-[3-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]propanoylamino]butanedioic acid
CID 56647344
Talaporfina
CID 5486799
Bacteriopheophorbide a
CID 9809054
methyl (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
CID 20055379
Bn-NCC-1
CID 131752318
Bacteriochlorophyllide a
CID 139031723
Bacteriopheophytin
CID 5281890
methyl (17S,18S)-18-[3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 56647285
methyl 3-[(2S,3S)-18-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 56647346

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium (CID 126700632) is [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@@H](C(=O)OC(C)(C)C)[N+](C)(C)C.
What is the InChIKey of [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium?
The InChIKey is ZDCAPHSXMWLRQJ-UAHQOIKHSA-O. The full InChI is InChI=1S/C47H62N6O7/c1-14-28-23(2)30-22-35-38(27(6)54)25(4)32(50-35)20-31-24(3)29(17-18-37(55)48-19-15-16-36(53(10,11)12)45(57)60-47(7,8)9)42(51-31)40-41(46(58)59-13)44(56)39-26(5)33(52-43(39)40)21-34(28)49-30/h20-24,28-29,36,41H,14-19H2,1-13H3,(H2-,48,49,50,51,52,54,55,56)/p+1/t23-,24+,28-,29+,36+,41?/m1/s1.
What are the key properties of [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium?
[(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium has a molecular weight of 824.06 g/mol, XLogP of 7.86, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]-trimethylazanium is sourced from PubChem (CID 126700632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).