bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate

C24H40N8O14 — CID 87650812

IUPACbis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
SMILESCN(OC(=O)/C=C/C(=O)ON(C)/C(N)=N/CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO)/C(N)=N/CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO
InChIInChI=1S/C24H40N8O14/c1-29(23(25)27-5-15(37)31-7-13(35)21(43)19(41)11(31)9-33)45-17(39)3-4-18(40)46-30(2)24(26)28-6-16(38)32-8-14(36)22(44)20(42)12(32)10-34/h3-4,11-14,19-22,33-36,41-44H,5-10H2,1-2H3,(H2,25,27)(H2,26,28)/b4-3+/t11?,12?,13-,14-,19-,20-,21+,22+/m0/s1
InChIKeyHTQCGNCNWBWQOE-WCZQOPJOSA-N
MW664.63 g/mol
LogP-8.48
Rot. Bonds8

About bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate

bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate (PubChem CID 87650812) has the molecular formula C24H40N8O14 and a molecular weight of 664.63 g/mol. Its IUPAC name is bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
PubChem CID87650812
Molecular FormulaC24H40N8O14
Molecular Weight664.63 g/mol
Exact Mass664.27
IUPAC Namebis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
SMILESCN(OC(=O)/C=C/C(=O)ON(C)/C(N)=N/CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO)/C(N)=N/CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO
InChIInChI=1S/C24H40N8O14/c1-29(23(25)27-5-15(37)31-7-13(35)21(43)19(41)11(31)9-33)45-17(39)3-4-18(40)46-30(2)24(26)28-6-16(38)32-8-14(36)22(44)20(42)12(32)10-34/h3-4,11-14,19-22,33-36,41-44H,5-10H2,1-2H3,(H2,25,27)(H2,26,28)/b4-3+/t11?,12?,13-,14-,19-,20-,21+,22+/m0/s1
InChIKeyHTQCGNCNWBWQOE-WCZQOPJOSA-N
XLogP-8.48
TPSA338.30 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 5-8.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The IUPAC name of bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate (CID 87650812) is bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate.
What is the SMILES notation for bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The canonical SMILES for bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate is CN(OC(=O)/C=C/C(=O)ON(C)/C(N)=N/CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO)/C(N)=N/CC(=O)N1C[C@H](O)[C@@H](O)[C@@H](O)C1CO.
What is the InChIKey of bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The InChIKey is HTQCGNCNWBWQOE-WCZQOPJOSA-N. The full InChI is InChI=1S/C24H40N8O14/c1-29(23(25)27-5-15(37)31-7-13(35)21(43)19(41)11(31)9-33)45-17(39)3-4-18(40)46-30(2)24(26)28-6-16(38)32-8-14(36)22(44)20(42)12(32)10-34/h3-4,11-14,19-22,33-36,41-44H,5-10H2,1-2H3,(H2,25,27)(H2,26,28)/b4-3+/t11?,12?,13-,14-,19-,20-,21+,22+/m0/s1.
What are the key properties of bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate has a molecular weight of 664.63 g/mol, XLogP of -8.48, 8 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[methyl-[N'-[2-oxo-2-[(3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate is sourced from PubChem (CID 87650812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).