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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C26H39ClN8O7 — CID 10371559

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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1
InChIInChI=1S/C26H39ClN8O7/c1-14-41-13-18(42-14)21(38)20(37)17(36)12-31-10-11-40-16-7-5-15(6-8-16)4-2-3-9-32-26(30)35-25(39)19-23(28)34-24(29)22(27)33-19/h5-8,14,17-18,20-21,31,36-38H,2-4,9-13H2,1H3,(H4,28,29,34)(H3,30,32,35,39)/t14-,17+,18-,20-,21-/m1/s1
InChIKeyWNGNYVPRFMUAEW-MHGREVIQSA-N
MW611.10 g/mol
LogP-0.83
Rot. Bonds15

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]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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 10371559) has the molecular formula C26H39ClN8O7 and a molecular weight of 611.10 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]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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID10371559
Molecular FormulaC26H39ClN8O7
Molecular Weight611.10 g/mol
Exact Mass610.26
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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)O1
InChIInChI=1S/C26H39ClN8O7/c1-14-41-13-18(42-14)21(38)20(37)17(36)12-31-10-11-40-16-7-5-15(6-8-16)4-2-3-9-32-26(30)35-25(39)19-23(28)34-24(29)22(27)33-19/h5-8,14,17-18,20-21,31,36-38H,2-4,9-13H2,1H3,(H4,28,29,34)(H3,30,32,35,39)/t14-,17+,18-,20-,21-/m1/s1
InChIKeyWNGNYVPRFMUAEW-MHGREVIQSA-N
XLogP-0.83
TPSA245.71 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 5-0.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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]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]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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 10371559) 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]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]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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is WNGNYVPRFMUAEW-MHGREVIQSA-N. The full InChI is InChI=1S/C26H39ClN8O7/c1-14-41-13-18(42-14)21(38)20(37)17(36)12-31-10-11-40-16-7-5-15(6-8-16)4-2-3-9-32-26(30)35-25(39)19-23(28)34-24(29)22(27)33-19/h5-8,14,17-18,20-21,31,36-38H,2-4,9-13H2,1H3,(H4,28,29,34)(H3,30,32,35,39)/t14-,17+,18-,20-,21-/m1/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]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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 611.10 g/mol, XLogP of -0.83, 15 rotatable bonds, 8 hydrogen bond donors, and 13 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]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10371559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).