3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C35H55ClN8O11 — CID 58614954

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)C2)O1
InChIInChI=1S/C35H55ClN8O11/c1-18-13-21(16-53-18)27(47)28(48)23(45)14-44(15-24(46)29(49)30(50)25-17-54-19(2)55-25)11-12-52-22-8-6-20(7-9-22)5-3-4-10-40-35(39)43-34(51)26-32(37)42-33(38)31(36)41-26/h6-9,18-19,21,23-25,27-30,45-50H,3-5,10-17H2,1-2H3,(H4,37,38,42)(H3,39,40,43,51)/t18-,19+,21+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKeyJHCVXZVIWNHDIQ-GBOOKRRESA-N
MW799.32 g/mol
LogP-1.61
Rot. Bonds20

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58614954) has the molecular formula C35H55ClN8O11 and a molecular weight of 799.32 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58614954
Molecular FormulaC35H55ClN8O11
Molecular Weight799.32 g/mol
Exact Mass798.37
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)C2)O1
InChIInChI=1S/C35H55ClN8O11/c1-18-13-21(16-53-18)27(47)28(48)23(45)14-44(15-24(46)29(49)30(50)25-17-54-19(2)55-25)11-12-52-22-8-6-20(7-9-22)5-3-4-10-40-35(39)43-34(51)26-32(37)42-33(38)31(36)41-26/h6-9,18-19,21,23-25,27-30,45-50H,3-5,10-17H2,1-2H3,(H4,37,38,42)(H3,39,40,43,51)/t18-,19+,21+,23-,24-,25+,27+,28+,29+,30+/m0/s1
InChIKeyJHCVXZVIWNHDIQ-GBOOKRRESA-N
XLogP-1.61
TPSA306.84 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.32
LogP ≤ 5-1.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58614954) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)C2)O1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is JHCVXZVIWNHDIQ-GBOOKRRESA-N. The full InChI is InChI=1S/C35H55ClN8O11/c1-18-13-21(16-53-18)27(47)28(48)23(45)14-44(15-24(46)29(49)30(50)25-17-54-19(2)55-25)11-12-52-22-8-6-20(7-9-22)5-3-4-10-40-35(39)43-34(51)26-32(37)42-33(38)31(36)41-26/h6-9,18-19,21,23-25,27-30,45-50H,3-5,10-17H2,1-2H3,(H4,37,38,42)(H3,39,40,43,51)/t18-,19+,21+,23-,24-,25+,27+,28+,29+,30+/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 799.32 g/mol, XLogP of -1.61, 20 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]-[(2S,3S,4R)-2,3,4-trihydroxy-4-[(3R,5S)-5-methyloxolan-3-yl]butyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58614954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).