3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid

C48H46N4O14 — CID 162824668

IUPAC3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc5c(c(Cn6cc7cc[nH]c7c6CO)c4C(O3)C21)C#CCC1(O)C(O)C(O)C(O5)OC1C(OC(=O)CC(=O)O)C(N)N
InChIInChI=1S/C48H46N4O14/c1-60-30-13-12-27-36-39-25(23-8-3-2-4-9-23)10-5-6-17-61-41(30)40(27)65-42(36)35-28(21-52-20-24-14-16-51-37(24)29(52)22-53)26-11-7-15-48(59)44(58)38(57)47(63-31(26)18-32(35)62-39)66-45(48)43(46(49)50)64-34(56)19-33(54)55/h2-4,8-9,12-14,16,18,20,25,36,38-39,42-47,51,53,57-59H,6,15,17,19,21-22,49-50H2,1H3,(H,54,55)
InChIKeyJZMFIRFQOMPXMM-UHFFFAOYSA-N
MW902.91 g/mol
LogP2.01
Rot. Bonds10

About 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid

3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162824668) has the molecular formula C48H46N4O14 and a molecular weight of 902.91 g/mol. Its IUPAC name is 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
PubChem CID162824668
Molecular FormulaC48H46N4O14
Molecular Weight902.91 g/mol
Exact Mass902.30
IUPAC Name3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc5c(c(Cn6cc7cc[nH]c7c6CO)c4C(O3)C21)C#CCC1(O)C(O)C(O)C(O5)OC1C(OC(=O)CC(=O)O)C(N)N
InChIInChI=1S/C48H46N4O14/c1-60-30-13-12-27-36-39-25(23-8-3-2-4-9-23)10-5-6-17-61-41(30)40(27)65-42(36)35-28(21-52-20-24-14-16-51-37(24)29(52)22-53)26-11-7-15-48(59)44(58)38(57)47(63-31(26)18-32(35)62-39)66-45(48)43(46(49)50)64-34(56)19-33(54)55/h2-4,8-9,12-14,16,18,20,25,36,38-39,42-47,51,53,57-59H,6,15,17,19,21-22,49-50H2,1H3,(H,54,55)
InChIKeyJZMFIRFQOMPXMM-UHFFFAOYSA-N
XLogP2.01
TPSA272.66 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 52.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

3-[2,2-diamino-1-[8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162823399
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-25,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162823400
3-[2,2-diamino-1-[8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-25,1'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162823434
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24S)-8,9,10-trihydroxy-14-(1H-indol-3-yl)-19,20-dimethoxyspiro[4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene-25,1'-cyclohexane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162823435
3-[2,2-diamino-1-[12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(32),5(19),6,17,22,24,26(35),30,33-nonaen-11-yl]ethoxy]-3-oxopropanoic acid
CID 162824407
3-[(1R)-2,2-diamino-1-[(3S,9S,11S,12S,13S,14R,20R,36R)-12,13,14-trihydroxy-18-(1H-indol-3-yl)-35-methoxy-4,8,10,21,27-pentaoxaoctacyclo[28.2.2.13,20.122,26.05,19.07,17.09,14.023,36]hexatriaconta-1(33),5(19),6,17,22,24,26(35),30(34),31-nonaen-11-yl]ethoxy]-3-oxopropanoic acid
CID 162824408
3-[(1R)-2,2-diamino-1-[(1S,7R,8S,21R,28S,29R,31R,32R,33R)-28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid
CID 162824669
3-[[10-amino-3,4,5-trihydroxy-2-[[1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
CID 162825006
3-[[(2R,3R,4S,5S,6S,10S,11R)-2-[[(6aR,11aR)-1-(1H-indol-3-yl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-10-amino-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
CID 162825007
3-[2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
CID 162825026
3-[(2S,3R,4S,5'R,8'S,9'S,10'R,16'R,24'R)-2-amino-8',9',10'-trihydroxy-14'-(1H-indol-3-yl)-19',20'-dimethoxyspiro[2,3-dihydro-1H-pyridine-4,7'-4,6,17,26-tetraoxahexacyclo[13.11.0.03,13.05,10.016,24.018,23]hexacosa-1(15),2,13,18(23),19,21-hexaene]-3-yl]oxy-3-oxopropanoic acid
CID 162825027
3-[[6-[[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 162825969

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid (CID 162824668) is 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c3c1OCCC#CC(c1ccccc1)C1Oc4cc5c(c(Cn6cc7cc[nH]c7c6CO)c4C(O3)C21)C#CCC1(O)C(O)C(O)C(O5)OC1C(OC(=O)CC(=O)O)C(N)N.
What is the InChIKey of 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?
The InChIKey is JZMFIRFQOMPXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O14/c1-60-30-13-12-27-36-39-25(23-8-3-2-4-9-23)10-5-6-17-61-41(30)40(27)65-42(36)35-28(21-52-20-24-14-16-51-37(24)29(52)22-53)26-11-7-15-48(59)44(58)38(57)47(63-31(26)18-32(35)62-39)66-45(48)43(46(49)50)64-34(56)19-33(54)55/h2-4,8-9,12-14,16,18,20,25,36,38-39,42-47,51,53,57-59H,6,15,17,19,21-22,49-50H2,1H3,(H,54,55).
What are the key properties of 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid?
3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 902.91 g/mol, XLogP of 2.01, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-diamino-1-[28,31,32-trihydroxy-23-[[6-(hydroxymethyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-15-methoxy-8-phenyl-2,6,13,20,30-pentaoxaheptacyclo[26.2.2.17,18.03,24.05,22.014,19.021,33]tritriaconta-3,5(22),14,16,18,23-hexaen-9,25-diyn-29-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162824668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).