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

C24H40N8O14 — CID 87652719

IUPACbis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
SMILESC/N=C(/NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NOC(=O)/C=C/C(=O)ON/C(=N/C)NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C24H40N8O14/c1-25-23(27-5-15(37)31-7-13(35)21(43)19(41)11(31)9-33)29-45-17(39)3-4-18(40)46-30-24(26-2)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,(H2,25,27,29)(H2,26,28,30)/b4-3+/t11-,12-,13+,14+,19-,20-,21-,22-/m1/s1
InChIKeyPRCUBEKIBKFJCI-ZCNKZNBDSA-N
MW664.63 g/mol
LogP-8.64
Rot. Bonds8

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

bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate (PubChem CID 87652719) has the molecular formula C24H40N8O14 and a molecular weight of 664.63 g/mol. Its IUPAC name is bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
PubChem CID87652719
Molecular FormulaC24H40N8O14
Molecular Weight664.63 g/mol
Exact Mass664.27
IUPAC Namebis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate
SMILESC/N=C(/NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NOC(=O)/C=C/C(=O)ON/C(=N/C)NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C24H40N8O14/c1-25-23(27-5-15(37)31-7-13(35)21(43)19(41)11(31)9-33)29-45-17(39)3-4-18(40)46-30-24(26-2)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,(H2,25,27,29)(H2,26,28,30)/b4-3+/t11-,12-,13+,14+,19-,20-,21-,22-/m1/s1
InChIKeyPRCUBEKIBKFJCI-ZCNKZNBDSA-N
XLogP-8.64
TPSA327.90 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.63
LogP ≤ 5-8.64
H-Bond Donors ≤ 512
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[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The IUPAC name of bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate (CID 87652719) is bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,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[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The canonical SMILES for bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate is C/N=C(/NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)NOC(=O)/C=C/C(=O)ON/C(=N/C)NCC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
The InChIKey is PRCUBEKIBKFJCI-ZCNKZNBDSA-N. The full InChI is InChI=1S/C24H40N8O14/c1-25-23(27-5-15(37)31-7-13(35)21(43)19(41)11(31)9-33)29-45-17(39)3-4-18(40)46-30-24(26-2)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,(H2,25,27,29)(H2,26,28,30)/b4-3+/t11-,12-,13+,14+,19-,20-,21-,22-/m1/s1.
What are the key properties of bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate?
bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,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 -8.64, 8 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[N'-methyl-N-[2-oxo-2-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]carbamimidoyl]amino] (E)-but-2-enedioate is sourced from PubChem (CID 87652719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).