3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C30H45ClN8O8 — CID 10484702

IUPAC3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@@H](O)[C@H](CN(CCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@@H]2O[C@H](C)OC[C@H]2O)O1
InChIInChI=1S/C30H45ClN8O8/c1-17-44-15-21(40)23(46-17)13-39(14-24-22(41)16-45-18(2)47-24)11-12-43-20-8-6-19(7-9-20)5-3-4-10-35-30(34)38-29(42)25-27(32)37-28(33)26(31)36-25/h6-9,17-18,21-24,40-41H,3-5,10-16H2,1-2H3,(H4,32,33,37)(H3,34,35,38,42)/t17-,18-,21-,22-,23+,24+/m1/s1
InChIKeyHKYPVQJDEKCBCF-FVZFRCBOSA-N
MW681.19 g/mol
LogP0.29
Rot. Bonds14

About 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 10484702) has the molecular formula C30H45ClN8O8 and a molecular weight of 681.19 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID10484702
Molecular FormulaC30H45ClN8O8
Molecular Weight681.19 g/mol
Exact Mass680.30
IUPAC Name3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@@H](O)[C@H](CN(CCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@@H]2O[C@H](C)OC[C@H]2O)O1
InChIInChI=1S/C30H45ClN8O8/c1-17-44-15-21(40)23(46-17)13-39(14-24-22(41)16-45-18(2)47-24)11-12-43-20-8-6-19(7-9-20)5-3-4-10-35-30(34)38-29(42)25-27(32)37-28(33)26(31)36-25/h6-9,17-18,21-24,40-41H,3-5,10-16H2,1-2H3,(H4,32,33,37)(H3,34,35,38,42)/t17-,18-,21-,22-,23+,24+/m1/s1
InChIKeyHKYPVQJDEKCBCF-FVZFRCBOSA-N
XLogP0.29
TPSA235.15 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.19
LogP ≤ 50.29
H-Bond Donors ≤ 56
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 10484702) is 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C[C@@H]1OC[C@@H](O)[C@H](CN(CCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)C[C@@H]2O[C@H](C)OC[C@H]2O)O1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is HKYPVQJDEKCBCF-FVZFRCBOSA-N. The full InChI is InChI=1S/C30H45ClN8O8/c1-17-44-15-21(40)23(46-17)13-39(14-24-22(41)16-45-18(2)47-24)11-12-43-20-8-6-19(7-9-20)5-3-4-10-35-30(34)38-29(42)25-27(32)37-28(33)26(31)36-25/h6-9,17-18,21-24,40-41H,3-5,10-16H2,1-2H3,(H4,32,33,37)(H3,34,35,38,42)/t17-,18-,21-,22-,23+,24+/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 681.19 g/mol, XLogP of 0.29, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[4-[4-[2-[bis[[(2R,4S,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]methyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 10484702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).