3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide

C40H54ClN8O9S2+ — CID 137440362

IUPAC3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc3)(CCCc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc3)C2)nc1Cl
InChIInChI=1S/C40H53ClN8O9S2/c41-37-39(43)48-38(42)36(47-37)40(52)46-29-6-3-19-49(22-29,17-1-4-27-7-11-32(12-8-27)57-23-34(50)44-30-15-20-59(53,54)25-30)18-2-5-28-9-13-33(14-10-28)58-24-35(51)45-31-16-21-60(55,56)26-31/h7-14,29-31H,1-6,15-26H2,(H6-,42,43,44,45,46,48,50,51,52)/p+1/t29-,30?,31?,49?/m0/s1
InChIKeyWYJYOZCEDRZYSD-YCTNLNLBSA-O
MW890.51 g/mol
LogP1.63
Rot. Bonds18

About 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 137440362) has the molecular formula C40H54ClN8O9S2+ and a molecular weight of 890.51 g/mol. Its IUPAC name is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
PubChem CID137440362
Molecular FormulaC40H54ClN8O9S2+
Molecular Weight890.51 g/mol
Exact Mass889.31
IUPAC Name3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc3)(CCCc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc3)C2)nc1Cl
InChIInChI=1S/C40H53ClN8O9S2/c41-37-39(43)48-38(42)36(47-37)40(52)46-29-6-3-19-49(22-29,17-1-4-27-7-11-32(12-8-27)57-23-34(50)44-30-15-20-59(53,54)25-30)18-2-5-28-9-13-33(14-10-28)58-24-35(51)45-31-16-21-60(55,56)26-31/h7-14,29-31H,1-6,15-26H2,(H6-,42,43,44,45,46,48,50,51,52)/p+1/t29-,30?,31?,49?/m0/s1
InChIKeyWYJYOZCEDRZYSD-YCTNLNLBSA-O
XLogP1.63
TPSA251.86 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.51
LogP ≤ 51.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide (CID 137440362) is 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide is Nc1nc(N)c(C(=O)N[C@H]2CCC[N+](CCCc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc3)(CCCc3ccc(OCC(=O)NC4CCS(=O)(=O)C4)cc3)C2)nc1Cl.
What is the InChIKey of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is WYJYOZCEDRZYSD-YCTNLNLBSA-O. The full InChI is InChI=1S/C40H53ClN8O9S2/c41-37-39(43)48-38(42)36(47-37)40(52)46-29-6-3-19-49(22-29,17-1-4-27-7-11-32(12-8-27)57-23-34(50)44-30-15-20-59(53,54)25-30)18-2-5-28-9-13-33(14-10-28)58-24-35(51)45-31-16-21-60(55,56)26-31/h7-14,29-31H,1-6,15-26H2,(H6-,42,43,44,45,46,48,50,51,52)/p+1/t29-,30?,31?,49?/m0/s1.
What are the key properties of 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 890.51 g/mol, XLogP of 1.63, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 137440362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).