[(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-oxopentan-2-yl]-trimethylazanium

C43H55N6O6+ — CID 126702485

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-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)[N+](C)(C)C
InChIInChI=1S/C43H54N6O6/c1-11-27-21(2)29-19-34-36(25(6)51)23(4)31(46-34)17-30-22(3)28(14-15-35(52)44-16-12-13-26(20-50)49(7,8)9)40(47-30)38-39(43(54)55-10)42(53)37-24(5)32(48-41(37)38)18-33(27)45-29/h17-22,26-28,39H,11-16H2,1-10H3,(H2-,44,45,46,47,48,51,52,53)/p+1/t21-,22+,26+,27-,28+,39?/m1/s1
InChIKeyJGIIIYCLZUQDTK-BBVVJERHSA-O
MW751.95 g/mol
LogP6.72
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-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-oxopentan-2-yl]-trimethylazanium (PubChem CID 126702485) has the molecular formula C43H55N6O6+ and a molecular weight of 751.95 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-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-oxopentan-2-yl]-trimethylazanium
PubChem CID126702485
Molecular FormulaC43H55N6O6+
Molecular Weight751.95 g/mol
Exact Mass751.42
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-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)[N+](C)(C)C
InChIInChI=1S/C43H54N6O6/c1-11-27-21(2)29-19-34-36(25(6)51)23(4)31(46-34)17-30-22(3)28(14-15-35(52)44-16-12-13-26(20-50)49(7,8)9)40(47-30)38-39(43(54)55-10)42(53)37-24(5)32(48-41(37)38)18-33(27)45-29/h17-22,26-28,39H,11-16H2,1-10H3,(H2-,44,45,46,47,48,51,52,53)/p+1/t21-,22+,26+,27-,28+,39?/m1/s1
InChIKeyJGIIIYCLZUQDTK-BBVVJERHSA-O
XLogP6.72
TPSA163.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.95
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-oxopentan-2-yl]-trimethylazanium with MolForge

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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-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-oxopentan-2-yl]-trimethylazanium (CID 126702485) 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-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-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-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)[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-oxopentan-2-yl]-trimethylazanium?
The InChIKey is JGIIIYCLZUQDTK-BBVVJERHSA-O. The full InChI is InChI=1S/C43H54N6O6/c1-11-27-21(2)29-19-34-36(25(6)51)23(4)31(46-34)17-30-22(3)28(14-15-35(52)44-16-12-13-26(20-50)49(7,8)9)40(47-30)38-39(43(54)55-10)42(53)37-24(5)32(48-41(37)38)18-33(27)45-29/h17-22,26-28,39H,11-16H2,1-10H3,(H2-,44,45,46,47,48,51,52,53)/p+1/t21-,22+,26+,27-,28+,39?/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-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-oxopentan-2-yl]-trimethylazanium has a molecular weight of 751.95 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-oxopentan-2-yl]-trimethylazanium is sourced from PubChem (CID 126702485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).