N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride

C57H72FN13O13 — CID 59366503

IUPACN-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride
SMILESO=C(F)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C57H72FN13O13/c58-57(84)66-16-2-1-7-36-35-71-30-23-65-54(81)42-13-5-12-41(47(42)74)51(78)61-19-26-69(27-20-64-55(82)43-14-6-15-44(48(43)75)56(83)67-36)32-31-68-24-17-59-49(76)37-8-3-10-39(45(37)72)52(79)62-21-28-70(33-34-71)29-22-63-53(80)40-11-4-9-38(46(40)73)50(77)60-18-25-68/h3-6,8-15,36,72-75H,1-2,7,16-35H2,(H,59,76)(H,60,77)(H,61,78)(H,62,79)(H,63,80)(H,64,82)(H,65,81)(H,66,84)(H,67,83)
InChIKeyISMCPAKKIFDIMS-UHFFFAOYSA-N
MW1166.28 g/mol
LogP-0.09
Rot. Bonds5

About N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride

N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride (PubChem CID 59366503) has the molecular formula C57H72FN13O13 and a molecular weight of 1166.28 g/mol. Its IUPAC name is N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride
PubChem CID59366503
Molecular FormulaC57H72FN13O13
Molecular Weight1166.28 g/mol
Exact Mass1165.54
IUPAC NameN-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride
SMILESO=C(F)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C57H72FN13O13/c58-57(84)66-16-2-1-7-36-35-71-30-23-65-54(81)42-13-5-12-41(47(42)74)51(78)61-19-26-69(27-20-64-55(82)43-14-6-15-44(48(43)75)56(83)67-36)32-31-68-24-17-59-49(76)37-8-3-10-39(45(37)72)52(79)62-21-28-70(33-34-71)29-22-63-53(80)40-11-4-9-38(46(40)73)50(77)60-18-25-68/h3-6,8-15,36,72-75H,1-2,7,16-35H2,(H,59,76)(H,60,77)(H,61,78)(H,62,79)(H,63,80)(H,64,82)(H,65,81)(H,66,84)(H,67,83)
InChIKeyISMCPAKKIFDIMS-UHFFFAOYSA-N
XLogP-0.09
TPSA355.78 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.28
LogP ≤ 5-0.09
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride?
The IUPAC name of N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride (CID 59366503) is N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride.
What is the SMILES notation for N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride?
The canonical SMILES for N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride is O=C(F)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.
What is the InChIKey of N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride?
The InChIKey is ISMCPAKKIFDIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H72FN13O13/c58-57(84)66-16-2-1-7-36-35-71-30-23-65-54(81)42-13-5-12-41(47(42)74)51(78)61-19-26-69(27-20-64-55(82)43-14-6-15-44(48(43)75)56(83)67-36)32-31-68-24-17-59-49(76)37-8-3-10-39(45(37)72)52(79)62-21-28-70(33-34-71)29-22-63-53(80)40-11-4-9-38(46(40)73)50(77)60-18-25-68/h3-6,8-15,36,72-75H,1-2,7,16-35H2,(H,59,76)(H,60,77)(H,61,78)(H,62,79)(H,63,80)(H,64,82)(H,65,81)(H,66,84)(H,67,83).
What are the key properties of N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride?
N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride has a molecular weight of 1166.28 g/mol, XLogP of -0.09, 5 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(48,49,63,64-tetrahydroxy-8,14,25,31,38,44,53,59-octaoxo-1,4,7,15,18,21,24,32,37,45,52,60-dodecazaheptacyclo[19.13.13.134,18.19,13.126,30.139,43.154,58]tetrahexaconta-9,11,13(63),26(49),27,29,39,41,43(48),54(64),55,57-dodecaen-6-yl)butyl]carbamoyl fluoride is sourced from PubChem (CID 59366503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).