3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

C56H67N7O17 — CID 163122598

About 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid

3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (PubChem CID 163122598) has the molecular formula C56H67N7O17 and a molecular weight of 1110.18 g/mol. Its IUPAC name is 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• PubChem CID: 163122598
• Molecular Formula: C56H67N7O17
• Molecular Weight: 1110.18 g/mol
• Exact Mass: 1109.46
• IUPAC Name: 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid
• SMILES: CNCC1CCCCC1(C=O)NC(N)=NC(OC(=O)C(NCCC=O)C(=O)O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)C(O)(C(O)CCCO)C1(O)CO
• InChI: InChI=1S/C56H67N7O17/c1-31-22-32(2)24-35(23-31)45-43-34(16-19-60-43)27-63(45)80-48-52(77-38-14-15-39-41(25-38)76-28-40(46(39)70)33-10-12-37(68)13-11-33)78-47(55(74,30-67)56(48,75)42(69)9-6-20-64)49(79-51(73)44(50(71)72)59-18-7-21-65)61-53(57)62-54(29-66)17-5-4-8-36(54)26-58-3/h10-16,19,21-25,27-29,36,42,44,47-49,52,58-60,64,67-69,74-75H,4-9,17-18,20,26,30H2,1-3H3,(H,71,72)(H3,57,61,62)
• InChIKey: CAUMSVZWINTLQO-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 372.21 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.18
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The IUPAC name of 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid (CID 163122598) is 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid.

What is the SMILES notation for 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The canonical SMILES for 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is CNCC1CCCCC1(C=O)NC(N)=NC(OC(=O)C(NCCC=O)C(=O)O)C1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(On2cc3cc[nH]c3c2-c2cc(C)cc(C)c2)C(O)(C(O)CCCO)C1(O)CO.

What is the InChIKey of 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

The InChIKey is CAUMSVZWINTLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H67N7O17/c1-31-22-32(2)24-35(23-31)45-43-34(16-19-60-43)27-63(45)80-48-52(77-38-14-15-39-41(25-38)76-28-40(46(39)70)33-10-12-37(68)13-11-33)78-47(55(74,30-67)56(48,75)42(69)9-6-20-64)49(79-51(73)44(50(71)72)59-18-7-21-65)61-53(57)62-54(29-66)17-5-4-8-36(54)26-58-3/h10-16,19,21-25,27-29,36,42,44,47-49,52,58-60,64,67-69,74-75H,4-9,17-18,20,26,30H2,1-3H3,(H,71,72)(H3,57,61,62).

What are the key properties of 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid?

3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid has a molecular weight of 1110.18 g/mol, XLogP of 1.67, 24 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[amino-[[1-formyl-2-(methylaminomethyl)cyclohexyl]amino]methylidene]amino]-[4-(1,4-dihydroxybutyl)-5-[[6-(3,5-dimethylphenyl)-1H-pyrrolo[3,4-b]pyrrol-5-yl]oxy]-3,4-dihydroxy-3-(hydroxymethyl)-6-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]-3-oxo-2-(3-oxopropylamino)propanoic acid is sourced from PubChem (CID 163122598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).