5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid

C61H81N13O15 — CID 131968917

IUPAC5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)C3=C(O)C(=CCC3)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C61H81N13O15/c75-48(17-7-18-49(76)77)62-19-2-1-8-39-38-74-33-26-69-59(87)45-14-5-13-44(52(45)80)56(84)65-22-29-72(30-23-68-60(88)46-15-6-16-47(53(46)81)61(89)70-39)35-34-71-27-20-63-54(82)40-9-3-11-42(50(40)78)57(85)66-24-31-73(36-37-74)32-25-67-58(86)43-12-4-10-41(51(43)79)55(83)64-21-28-71/h3,5-6,9,11-16,39,78-81H,1-2,4,7-8,10,17-38H2,(H,62,75)(H,63,82)(H,64,83)(H,65,84)(H,66,85)(H,67,86)(H,68,88)(H,69,87)(H,70,89)(H,76,77)
InChIKeyLCZVQXCUHZNLPW-UHFFFAOYSA-N
MW1236.39 g/mol
LogP-0.49
Rot. Bonds9

About 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid

5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid (PubChem CID 131968917) has the molecular formula C61H81N13O15 and a molecular weight of 1236.39 g/mol. Its IUPAC name is 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid.

Molecular Properties

Compound Name5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid
PubChem CID131968917
Molecular FormulaC61H81N13O15
Molecular Weight1236.39 g/mol
Exact Mass1235.60
IUPAC Name5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid
SMILESO=C(O)CCCC(=O)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)C3=C(O)C(=CCC3)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2
InChIInChI=1S/C61H81N13O15/c75-48(17-7-18-49(76)77)62-19-2-1-8-39-38-74-33-26-69-59(87)45-14-5-13-44(52(45)80)56(84)65-22-29-72(30-23-68-60(88)46-15-6-16-47(53(46)81)61(89)70-39)35-34-71-27-20-63-54(82)40-9-3-11-42(50(40)78)57(85)66-24-31-73(36-37-74)32-25-67-58(86)43-12-4-10-41(51(43)79)55(83)64-21-28-71/h3,5-6,9,11-16,39,78-81H,1-2,4,7-8,10,17-38H2,(H,62,75)(H,63,82)(H,64,83)(H,65,84)(H,66,85)(H,67,86)(H,68,88)(H,69,87)(H,70,89)(H,76,77)
InChIKeyLCZVQXCUHZNLPW-UHFFFAOYSA-N
XLogP-0.49
TPSA393.08 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001236.39
LogP ≤ 5-0.49
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid with MolForge

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Related Compounds

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CID 164998739
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CID 25028618
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CID 160769562
N-[4-[6-[2-[29,30-dihydroxy-2,10,16,24-tetraoxo-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaen-6-yl]ethyl]-29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-4-yl]butyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 122450558
N'-[[4-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoyl]phenyl]methyl]-N-[4-(65,67,68-trihydroxy-66-methyl-5,11,22,28,36,42,53,59-octaoxo-1,4,12,15,18,21,29,32,35,43,46,49,52,60-tetradecazahexacyclo[30.30.2.16,10.123,27.137,41.154,58]octahexaconta-6(68),7,9,23(67),24,26,37,39,41(66),54(65),55,57-dodecaen-13-yl)butyl]octanediamide
CID 58445959
tert-butyl N-[3-[[2,3-dibutoxy-4-[2-[(3S)-7,8,20,21,32,33-hexabutoxy-5,10,18,23,30,35-hexaoxo-1,4,11,14,17,24,29,36-octazapentacyclo[12.12.12.26,9.219,22.231,34]tetratetraconta-6,8,19,21,31,33,39,41,43-nonaen-3-yl]ethylcarbamoyl]benzoyl]amino]propyl]carbamate
CID 118446356
5-[2-(3,4-dihydronaphthalen-1-yl)ethylamino]-5-oxopentanoic acid
CID 123293496
6-(48,49,63,64-tetramethoxy-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-7-yl)hexanoic acid
CID 147629161
(2,5-dioxopyrrolidin-1-yl) 5-[4-[(4S)-17,22-bis[2-[methyl(oxido)amino]-2-oxoethyl]-9,30-dioxido-2,7,10,12,27,29-hexaoxo-3,6,9,13,17,22,26,30-octazatricyclo[26.2.2.28,11]tetratriaconta-1(31),8(34),11(33),28(32)-tetraen-4-yl]butylamino]-5-oxopentanoate
CID 176762008
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
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CID 176762011

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid?
The IUPAC name of 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid (CID 131968917) is 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid.
What is the SMILES notation for 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid?
The canonical SMILES for 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid is O=C(O)CCCC(=O)NCCCCC1CN2CCNC(=O)c3cccc(c3O)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)N1)CCN1CCNC(=O)C3=C(O)C(=CCC3)C(=O)NCCN(CCNC(=O)c3cccc(c3O)C(=O)NCC1)CC2.
What is the InChIKey of 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid?
The InChIKey is LCZVQXCUHZNLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H81N13O15/c75-48(17-7-18-49(76)77)62-19-2-1-8-39-38-74-33-26-69-59(87)45-14-5-13-44(52(45)80)56(84)65-22-29-72(30-23-68-60(88)46-15-6-16-47(53(46)81)61(89)70-39)35-34-71-27-20-63-54(82)40-9-3-11-42(50(40)78)57(85)66-24-31-73(36-37-74)32-25-67-58(86)43-12-4-10-41(51(43)79)55(83)64-21-28-71/h3,5-6,9,11-16,39,78-81H,1-2,4,7-8,10,17-38H2,(H,62,75)(H,63,82)(H,64,83)(H,65,84)(H,66,85)(H,67,86)(H,68,88)(H,69,87)(H,70,89)(H,76,77).
What are the key properties of 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid?
5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid has a molecular weight of 1236.39 g/mol, XLogP of -0.49, 9 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-[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),27,29,39,43(48),54(64),55,57-undecaen-6-yl)butylamino]pentanoic acid is sourced from PubChem (CID 131968917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).