3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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

C48H46N4O15 — CID 163138955

IUPAC3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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
SMILESNC(N)C(OC(=O)CC(=O)O)C1OC2Oc3cc4c(c(CN5CC6=CC=NC6=C5CO)c3C#CCC1(O)C(O)C2O)C1Oc2c3ccc(OCO)c2OCCC#CC(c2ccccc2)C(O4)C31
InChIInChI=1S/C48H46N4O15/c49-46(50)43(65-34(57)18-33(55)56)45-48(60)14-6-10-26-28(20-52-19-24-13-15-51-37(24)29(52)21-53)35-32(17-31(26)64-47(67-45)38(58)44(48)59)63-39-25(23-7-2-1-3-8-23)9-4-5-16-61-41-30(62-22-54)12-11-27-36(39)42(35)66-40(27)41/h1-3,7-8,11-13,15,17,25,36,38-39,42-47,53-54,58-60H,5,14,16,18-22,49-50H2,(H,55,56)
InChIKeyJAWROUMQDKSMSM-UHFFFAOYSA-N
MW918.91 g/mol
LogP0.54
Rot. Bonds11

About 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 163138955) has the molecular formula C48H46N4O15 and a molecular weight of 918.91 g/mol. Its IUPAC name is 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 CID163138955
Molecular FormulaC48H46N4O15
Molecular Weight918.91 g/mol
Exact Mass918.30
IUPAC Name3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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
SMILESNC(N)C(OC(=O)CC(=O)O)C1OC2Oc3cc4c(c(CN5CC6=CC=NC6=C5CO)c3C#CCC1(O)C(O)C2O)C1Oc2c3ccc(OCO)c2OCCC#CC(c2ccccc2)C(O4)C31
InChIInChI=1S/C48H46N4O15/c49-46(50)43(65-34(57)18-33(55)56)45-48(60)14-6-10-26-28(20-52-19-24-13-15-51-37(24)29(52)21-53)35-32(17-31(26)64-47(67-45)38(58)44(48)59)63-39-25(23-7-2-1-3-8-23)9-4-5-16-61-41-30(62-22-54)12-11-27-36(39)42(35)66-40(27)41/h1-3,7-8,11-13,15,17,25,36,38-39,42-47,53-54,58-60H,5,14,16,18-22,49-50H2,(H,55,56)
InChIKeyJAWROUMQDKSMSM-UHFFFAOYSA-N
XLogP0.54
TPSA287.77 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.91
LogP ≤ 50.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-[7,8,9-trihydroxy-3-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-26-methoxy-19-phenyl-11,13,17,24,31-pentaoxaheptacyclo[16.13.1.02,16.04,14.07,12.025,30.029,32]dotriaconta-2(16),3,14,25,27,29-hexaen-20-yn-10-yl]ethoxy]-3-oxopropanoic acid
CID 163154500
3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163126923
3-[[10-amino-2-[[6-benzyl-10-(2-hydroxyethoxy)-1-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxy-1-oxa-9-azaspiro[5.5]undec-7-en-11-yl]oxy]-3-oxopropanoic acid
CID 163125771
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163151844
3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 163165348
3-[(7-benzyl-23,26,27-trihydroxy-12,13-dimethoxy-2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yn-24-yl)methoxy]-3-oxopropanoic acid
CID 162823979
3-[(1R)-2,2-diamino-1-[(5S,7S,8S,9S,10R,16R,24R,25R)-25-benzyl-8,9,10-trihydroxy-19-(2-hydroxyethoxy)-20-methoxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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-11,1'-cyclopentane]-7-yl]ethoxy]-3-oxopropanoic acid
CID 162829138
3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid
CID 162836008
3-oxo-3-[(23,26,27-trihydroxy-12,13-dimethoxy-4'-oxospiro[2,6,15,25-tetraoxahexacyclo[21.2.2.03,19.05,17.08,16.09,14]heptacosa-3,5(17),9(14),10,12,18-hexaen-20-yne-7,1'-cyclohexane]-24-yl)methoxy]propanoic acid
CID 163098515
3-[[6-[[9,10-dimethoxy-1-(4H-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 163178950
3-[(2R,3S,4S,5'R,8'S,9'S,10'R,16'R,24'R,25'R)-2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 163163811
3-[2-amino-25'-benzyl-8',9',10'-trihydroxy-19'-(2-hydroxyethoxy)-20'-methoxy-14'-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[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 163163809

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 163138955) is 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 NC(N)C(OC(=O)CC(=O)O)C1OC2Oc3cc4c(c(CN5CC6=CC=NC6=C5CO)c3C#CCC1(O)C(O)C2O)C1Oc2c3ccc(OCO)c2OCCC#CC(c2ccccc2)C(O4)C31.
What is the InChIKey of 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 JAWROUMQDKSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O15/c49-46(50)43(65-34(57)18-33(55)56)45-48(60)14-6-10-26-28(20-52-19-24-13-15-51-37(24)29(52)21-53)35-32(17-31(26)64-47(67-45)38(58)44(48)59)63-39-25(23-7-2-1-3-8-23)9-4-5-16-61-41-30(62-22-54)12-11-27-36(39)42(35)66-40(27)41/h1-3,7-8,11-13,15,17,25,36,38-39,42-47,53-54,58-60H,5,14,16,18-22,49-50H2,(H,55,56).
What are the key properties of 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 918.91 g/mol, XLogP of 0.54, 11 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-diamino-1-[28,31,32-trihydroxy-15-(hydroxymethoxy)-23-[[6-(hydroxymethyl)-4H-pyrrolo[3,4-b]pyrrol-5-yl]methyl]-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 163138955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).