6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid

C49H64N6O9 — CID 126702401

IUPAC6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid
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)NCCCCC(NC(=O)CCOCCC(C)C)C(=O)O
InChIInChI=1S/C49H64N6O9/c1-10-30-25(4)33-23-38-41(29(8)56)27(6)35(52-38)21-34-26(5)31(14-15-39(57)50-18-12-11-13-32(48(60)61)53-40(58)17-20-64-19-16-24(2)3)45(54-34)43-44(49(62)63-9)47(59)42-28(7)36(55-46(42)43)22-37(30)51-33/h21-26,30-32,44,52,55H,10-20H2,1-9H3,(H,50,57)(H,53,58)(H,60,61)/b33-23-,34-21-,35-21-,36-22-,37-22-,38-23-,45-43-/t25-,26+,30-,31+,32?,44?/m1/s1
InChIKeyLKQFOIVISHXZML-ODPFRQSGSA-N
MW881.08 g/mol
LogP7.86
Rot. Bonds19

About 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid

6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid (PubChem CID 126702401) has the molecular formula C49H64N6O9 and a molecular weight of 881.08 g/mol. Its IUPAC name is 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid
PubChem CID126702401
Molecular FormulaC49H64N6O9
Molecular Weight881.08 g/mol
Exact Mass880.47
IUPAC Name6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid
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)NCCCCC(NC(=O)CCOCCC(C)C)C(=O)O
InChIInChI=1S/C49H64N6O9/c1-10-30-25(4)33-23-38-41(29(8)56)27(6)35(52-38)21-34-26(5)31(14-15-39(57)50-18-12-11-13-32(48(60)61)53-40(58)17-20-64-19-16-24(2)3)45(54-34)43-44(49(62)63-9)47(59)42-28(7)36(55-46(42)43)22-37(30)51-33/h21-26,30-32,44,52,55H,10-20H2,1-9H3,(H,50,57)(H,53,58)(H,60,61)/b33-23-,34-21-,35-21-,36-22-,37-22-,38-23-,45-43-/t25-,26+,30-,31+,32?,44?/m1/s1
InChIKeyLKQFOIVISHXZML-ODPFRQSGSA-N
XLogP7.86
TPSA222.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.08
LogP ≤ 57.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid?
The IUPAC name of 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid (CID 126702401) is 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid 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)NCCCCC(NC(=O)CCOCCC(C)C)C(=O)O.
What is the InChIKey of 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid?
The InChIKey is LKQFOIVISHXZML-ODPFRQSGSA-N. The full InChI is InChI=1S/C49H64N6O9/c1-10-30-25(4)33-23-38-41(29(8)56)27(6)35(52-38)21-34-26(5)31(14-15-39(57)50-18-12-11-13-32(48(60)61)53-40(58)17-20-64-19-16-24(2)3)45(54-34)43-44(49(62)63-9)47(59)42-28(7)36(55-46(42)43)22-37(30)51-33/h21-26,30-32,44,52,55H,10-20H2,1-9H3,(H,50,57)(H,53,58)(H,60,61)/b33-23-,34-21-,35-21-,36-22-,37-22-,38-23-,45-43-/t25-,26+,30-,31+,32?,44?/m1/s1.
What are the key properties of 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid?
6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid has a molecular weight of 881.08 g/mol, XLogP of 7.86, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-2-[3-(3-methylbutoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 126702401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).