2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid

C60H77N13O16 — CID 59798850

IUPAC2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)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/C60H77N13O16/c74-47(36-89-37-48(75)76)61-16-2-1-7-38-35-73-30-23-68-58(86)44-13-5-12-43(51(44)79)55(83)64-19-26-71(27-20-67-59(87)45-14-6-15-46(52(45)80)60(88)69-38)32-31-70-24-17-62-53(81)39-8-3-10-41(49(39)77)56(84)65-21-28-72(33-34-73)29-22-66-57(85)42-11-4-9-40(50(42)78)54(82)63-18-25-70/h3-6,8-15,38,77-80H,1-2,7,16-37H2,(H,61,74)(H,62,81)(H,63,82)(H,64,83)(H,65,84)(H,66,85)(H,67,87)(H,68,86)(H,69,88)(H,75,76)
InChIKeyDZAKQFBWURGQFB-UHFFFAOYSA-N
MW1236.35 g/mol
LogP-1.55
Rot. Bonds9

About 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid

2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid (PubChem CID 59798850) has the molecular formula C60H77N13O16 and a molecular weight of 1236.35 g/mol. Its IUPAC name is 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid
PubChem CID59798850
Molecular FormulaC60H77N13O16
Molecular Weight1236.35 g/mol
Exact Mass1235.56
IUPAC Name2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid
SMILESO=C(O)COCC(=O)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/C60H77N13O16/c74-47(36-89-37-48(75)76)61-16-2-1-7-38-35-73-30-23-68-58(86)44-13-5-12-43(51(44)79)55(83)64-19-26-71(27-20-67-59(87)45-14-6-15-46(52(45)80)60(88)69-38)32-31-70-24-17-62-53(81)39-8-3-10-41(49(39)77)56(84)65-21-28-72(33-34-73)29-22-66-57(85)42-11-4-9-40(50(42)78)54(82)63-18-25-70/h3-6,8-15,38,77-80H,1-2,7,16-37H2,(H,61,74)(H,62,81)(H,63,82)(H,64,83)(H,65,84)(H,66,85)(H,67,87)(H,68,86)(H,69,88)(H,75,76)
InChIKeyDZAKQFBWURGQFB-UHFFFAOYSA-N
XLogP-1.55
TPSA402.31 Ų
H-Bond Donors14
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.35
LogP ≤ 5-1.55
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid?
The IUPAC name of 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid (CID 59798850) is 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid is O=C(O)COCC(=O)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 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid?
The InChIKey is DZAKQFBWURGQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H77N13O16/c74-47(36-89-37-48(75)76)61-16-2-1-7-38-35-73-30-23-68-58(86)44-13-5-12-43(51(44)79)55(83)64-19-26-71(27-20-67-59(87)45-14-6-15-46(52(45)80)60(88)69-38)32-31-70-24-17-62-53(81)39-8-3-10-41(49(39)77)56(84)65-21-28-72(33-34-73)29-22-66-57(85)42-11-4-9-40(50(42)78)54(82)63-18-25-70/h3-6,8-15,38,77-80H,1-2,7,16-37H2,(H,61,74)(H,62,81)(H,63,82)(H,64,83)(H,65,84)(H,66,85)(H,67,87)(H,68,86)(H,69,88)(H,75,76).
What are the key properties of 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid?
2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid has a molecular weight of 1236.35 g/mol, XLogP of -1.55, 9 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[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)butylamino]ethoxy]acetic acid is sourced from PubChem (CID 59798850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).