methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride

C34H44Cl2N6O7 — CID 137440342

IUPACmethyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride
SMILESCOC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)OC)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C34H43ClN6O7.ClH/c1-45-28(42)21-47-26-13-9-23(10-14-26)6-3-17-41(18-4-7-24-11-15-27(16-12-24)48-22-29(43)46-2)19-5-8-25(20-41)38-34(44)30-32(36)40-33(37)31(35)39-30;/h9-16,25H,3-8,17-22H2,1-2H3,(H4-,36,37,38,40,44);1H/t25-;/m0./s1
InChIKeyNBTUBRDDNAXDPM-UQIIZPHYSA-N
MW719.67 g/mol
LogP0.38
Rot. Bonds16

About methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride

methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride (PubChem CID 137440342) has the molecular formula C34H44Cl2N6O7 and a molecular weight of 719.67 g/mol. Its IUPAC name is methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride
PubChem CID137440342
Molecular FormulaC34H44Cl2N6O7
Molecular Weight719.67 g/mol
Exact Mass718.26
IUPAC Namemethyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride
SMILESCOC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)OC)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-]
InChIInChI=1S/C34H43ClN6O7.ClH/c1-45-28(42)21-47-26-13-9-23(10-14-26)6-3-17-41(18-4-7-24-11-15-27(16-12-24)48-22-29(43)46-2)19-5-8-25(20-41)38-34(44)30-32(36)40-33(37)31(35)39-30;/h9-16,25H,3-8,17-22H2,1-2H3,(H4-,36,37,38,40,44);1H/t25-;/m0./s1
InChIKeyNBTUBRDDNAXDPM-UQIIZPHYSA-N
XLogP0.38
TPSA177.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.67
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride?
The IUPAC name of methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride (CID 137440342) is methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride.
What is the SMILES notation for methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride?
The canonical SMILES for methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride is COC(=O)COc1ccc(CCC[N+]2(CCCc3ccc(OCC(=O)OC)cc3)CCC[C@H](NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.[Cl-].
What is the InChIKey of methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride?
The InChIKey is NBTUBRDDNAXDPM-UQIIZPHYSA-N. The full InChI is InChI=1S/C34H43ClN6O7.ClH/c1-45-28(42)21-47-26-13-9-23(10-14-26)6-3-17-41(18-4-7-24-11-15-27(16-12-24)48-22-29(43)46-2)19-5-8-25(20-41)38-34(44)30-32(36)40-33(37)31(35)39-30;/h9-16,25H,3-8,17-22H2,1-2H3,(H4-,36,37,38,40,44);1H/t25-;/m0./s1.
What are the key properties of methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride?
methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride has a molecular weight of 719.67 g/mol, XLogP of 0.38, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(3S)-3-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1-[3-[4-(2-methoxy-2-oxoethoxy)phenyl]propyl]piperidin-1-ium-1-yl]propyl]phenoxy]acetate chloride is sourced from PubChem (CID 137440342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).