3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C24H32N4O11 — CID 71463064

IUPAC3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)/C=C/c2ccc(O)c(O)c2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C24H32N4O11/c1-12(30)27-20-14(28-24(25)26)10-18(39-22(20)21(35)17(33)11-29)23(36)38-8-2-7-37-19(34)6-4-13-3-5-15(31)16(32)9-13/h3-6,9-10,14,17,20-22,29,31-33,35H,2,7-8,11H2,1H3,(H,27,30)(H4,25,26,28)/b6-4+/t14-,17+,20+,21+,22+/m0/s1
InChIKeyHTWQHGKGGXUBSB-JVUZCBKOSA-N
MW552.54 g/mol
LogP-2.27
Rot. Bonds12

About 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 71463064) has the molecular formula C24H32N4O11 and a molecular weight of 552.54 g/mol. Its IUPAC name is 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID71463064
Molecular FormulaC24H32N4O11
Molecular Weight552.54 g/mol
Exact Mass552.21
IUPAC Name3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)/C=C/c2ccc(O)c(O)c2)=C[C@@H]1N=C(N)N
InChIInChI=1S/C24H32N4O11/c1-12(30)27-20-14(28-24(25)26)10-18(39-22(20)21(35)17(33)11-29)23(36)38-8-2-7-37-19(34)6-4-13-3-5-15(31)16(32)9-13/h3-6,9-10,14,17,20-22,29,31-33,35H,2,7-8,11H2,1H3,(H,27,30)(H4,25,26,28)/b6-4+/t14-,17+,20+,21+,22+/m0/s1
InChIKeyHTWQHGKGGXUBSB-JVUZCBKOSA-N
XLogP-2.27
TPSA256.48 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 5-2.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Related Compounds

hexadecyl (2R)-3-acetamido-4-(diaminomethylideneamino)-2-(1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;2,2,2-trifluoroacetic acid
CID 162124979
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 502272
CID 174153183
CID 174153183
(2R,3R,4S)-3-acetamido-4-[[amino-(3-phenylpropanoylamino)methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723926
(2R,3R,4S)-3-acetamido-4-[[amino-[[2-(2-methoxyphenyl)acetyl]amino]methylidene]amino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 71723922
(3R)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-(hexylcarbamoyloxy)-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 91180511
(2R,3R,4S)-3-acetamido-4-azido-2-[(1S,2S)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 5270784
methyl 3-acetamido-4-hydroxy-2-[(2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 139026026
2,3-dihydroxypropyl 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 85130638
[(2R)-2,3-dihydroxypropyl] 22-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]docosanoate
CID 163072863
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 71463064) is 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)/C=C/c2ccc(O)c(O)c2)=C[C@@H]1N=C(N)N.
What is the InChIKey of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is HTWQHGKGGXUBSB-JVUZCBKOSA-N. The full InChI is InChI=1S/C24H32N4O11/c1-12(30)27-20-14(28-24(25)26)10-18(39-22(20)21(35)17(33)11-29)23(36)38-8-2-7-37-19(34)6-4-13-3-5-15(31)16(32)9-13/h3-6,9-10,14,17,20-22,29,31-33,35H,2,7-8,11H2,1H3,(H,27,30)(H4,25,26,28)/b6-4+/t14-,17+,20+,21+,22+/m0/s1.
What are the key properties of 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?
3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 552.54 g/mol, XLogP of -2.27, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 71463064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).