3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C35H49ClN8O7S — CID 163607906

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(OCCN(CCCOc2ccccc2)C[C@]2(O)SC2C[C@H](O)C[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C35H49ClN8O7S/c36-30-32(38)42-31(37)29(41-30)33(48)43-34(39)40-14-5-4-7-23-10-12-27(13-11-23)51-18-16-44(15-6-17-50-26-8-2-1-3-9-26)22-35(49)28(52-35)20-24(46)19-25(47)21-45/h1-3,8-13,24-25,28,45-47,49H,4-7,14-22H2,(H4,37,38,42)(H3,39,40,43,48)/t24-,25+,28?,35+/m1/s1
InChIKeyHDJJQMBVGYBVDI-ZTQBVBGZSA-N
MW761.35 g/mol
LogP1.81
Rot. Bonds22

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 163607906) has the molecular formula C35H49ClN8O7S and a molecular weight of 761.35 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID163607906
Molecular FormulaC35H49ClN8O7S
Molecular Weight761.35 g/mol
Exact Mass760.31
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(OCCN(CCCOc2ccccc2)C[C@]2(O)SC2C[C@H](O)C[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C35H49ClN8O7S/c36-30-32(38)42-31(37)29(41-30)33(48)43-34(39)40-14-5-4-7-23-10-12-27(13-11-23)51-18-16-44(15-6-17-50-26-8-2-1-3-9-26)22-35(49)28(52-35)20-24(46)19-25(47)21-45/h1-3,8-13,24-25,28,45-47,49H,4-7,14-22H2,(H4,37,38,42)(H3,39,40,43,48)/t24-,25+,28?,35+/m1/s1
InChIKeyHDJJQMBVGYBVDI-ZTQBVBGZSA-N
XLogP1.81
TPSA247.92 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.35
LogP ≤ 51.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 87372585
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10175639
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276310
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 169427515
3-amino-6-chloro-5-methyl-N-[N'-[4-[4-[2-[2,3,4,5,6-pentahydroxyhexyl(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148732
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R)-2,3,4-trihydroxybutyl]-[(2S)-2,3,5-trihydroxypent-3-enyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 139378724
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 71502877
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[hexyl-[(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 71502878
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
CID 24752893
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3S,4S,5S)-3,5-diformyl-2,4,6-trihydroxyhexyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 155053485
[(2R,3R,4R,5S)-6-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-hexylamino]-2,3,4,5-tetrahydroxyhexyl]oxidanium
CID 147749811

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 163607906) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)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)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(OCCN(CCCOc2ccccc2)C[C@]2(O)SC2C[C@H](O)C[C@H](O)CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is HDJJQMBVGYBVDI-ZTQBVBGZSA-N. The full InChI is InChI=1S/C35H49ClN8O7S/c36-30-32(38)42-31(37)29(41-30)33(48)43-34(39)40-14-5-4-7-23-10-12-27(13-11-23)51-18-16-44(15-6-17-50-26-8-2-1-3-9-26)22-35(49)28(52-35)20-24(46)19-25(47)21-45/h1-3,8-13,24-25,28,45-47,49H,4-7,14-22H2,(H4,37,38,42)(H3,39,40,43,48)/t24-,25+,28?,35+/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 761.35 g/mol, XLogP of 1.81, 22 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-2-hydroxy-3-[(2R,4S)-2,4,5-trihydroxypentyl]thiiran-2-yl]methyl-(3-phenoxypropyl)amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 163607906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).