[(1S)-4-[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-carboxybutyl]-trimethylazanium

C43H55N6O7+ — CID 126700633

IUPAC[(1S)-4-[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-carboxybutyl]-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)O)[N+](C)(C)C
InChIInChI=1S/C43H54N6O7/c1-11-25-20(2)27-19-32-35(24(6)50)22(4)29(46-32)17-28-21(3)26(14-15-34(51)44-16-12-13-33(42(53)54)49(7,8)9)39(47-28)37-38(43(55)56-10)41(52)36-23(5)30(48-40(36)37)18-31(25)45-27/h17-21,25-26,33,38H,11-16H2,1-10H3,(H3-,44,45,46,47,48,50,51,52,53,54)/p+1/t20-,21+,25-,26+,33+,38?/m1/s1
InChIKeyGYGMPHNRAMYZSL-RMNOOAHSSA-O
MW767.95 g/mol
LogP6.61
Rot. Bonds12

About [(1S)-4-[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-carboxybutyl]-trimethylazanium

[(1S)-4-[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-carboxybutyl]-trimethylazanium (PubChem CID 126700633) has the molecular formula C43H55N6O7+ and a molecular weight of 767.95 g/mol. Its IUPAC name is [(1S)-4-[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-carboxybutyl]-trimethylazanium.

Molecular Properties

Compound Name[(1S)-4-[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-carboxybutyl]-trimethylazanium
PubChem CID126700633
Molecular FormulaC43H55N6O7+
Molecular Weight767.95 g/mol
Exact Mass767.41
IUPAC Name[(1S)-4-[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-carboxybutyl]-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)O)[N+](C)(C)C
InChIInChI=1S/C43H54N6O7/c1-11-25-20(2)27-19-32-35(24(6)50)22(4)29(46-32)17-28-21(3)26(14-15-34(51)44-16-12-13-33(42(53)54)49(7,8)9)39(47-28)37-38(43(55)56-10)41(52)36-23(5)30(48-40(36)37)18-31(25)45-27/h17-21,25-26,33,38H,11-16H2,1-10H3,(H3-,44,45,46,47,48,50,51,52,53,54)/p+1/t20-,21+,25-,26+,33+,38?/m1/s1
InChIKeyGYGMPHNRAMYZSL-RMNOOAHSSA-O
XLogP6.61
TPSA184.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.95
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(1S)-4-[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-carboxybutyl]-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[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-carboxybutyl]-trimethylazanium?
The IUPAC name of [(1S)-4-[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-carboxybutyl]-trimethylazanium (CID 126700633) is [(1S)-4-[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-carboxybutyl]-trimethylazanium.
What is the SMILES notation for [(1S)-4-[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-carboxybutyl]-trimethylazanium?
The canonical SMILES for [(1S)-4-[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-carboxybutyl]-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)O)[N+](C)(C)C.
What is the InChIKey of [(1S)-4-[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-carboxybutyl]-trimethylazanium?
The InChIKey is GYGMPHNRAMYZSL-RMNOOAHSSA-O. The full InChI is InChI=1S/C43H54N6O7/c1-11-25-20(2)27-19-32-35(24(6)50)22(4)29(46-32)17-28-21(3)26(14-15-34(51)44-16-12-13-33(42(53)54)49(7,8)9)39(47-28)37-38(43(55)56-10)41(52)36-23(5)30(48-40(36)37)18-31(25)45-27/h17-21,25-26,33,38H,11-16H2,1-10H3,(H3-,44,45,46,47,48,50,51,52,53,54)/p+1/t20-,21+,25-,26+,33+,38?/m1/s1.
What are the key properties of [(1S)-4-[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-carboxybutyl]-trimethylazanium?
[(1S)-4-[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-carboxybutyl]-trimethylazanium has a molecular weight of 767.95 g/mol, XLogP of 6.61, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[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-carboxybutyl]-trimethylazanium is sourced from PubChem (CID 126700633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).