3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C31H55ClN8O12 — CID 59714741

IUPAC3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1
InChIInChI=1S/C31H55ClN8O12/c1-16-49-14-20(51-16)25(45)23(43)18(41)12-40(13-19(42)24(44)26(46)21-15-50-17(2)52-21)9-11-48-10-7-5-3-4-6-8-36-31(35)39-30(47)22-28(33)38-29(34)27(32)37-22/h16-21,23-26,41-46H,3-15H2,1-2H3,(H4,33,34,38)(H3,35,36,39,47)/t16-,17-,18+,19+,20-,21-,23-,24-,25-,26-/m1/s1
InChIKeyPPEOGBLOBDWZQP-WVRSJAJUSA-N
MW767.28 g/mol
LogP-2.70
Rot. Bonds22

About 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 59714741) has the molecular formula C31H55ClN8O12 and a molecular weight of 767.28 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID59714741
Molecular FormulaC31H55ClN8O12
Molecular Weight767.28 g/mol
Exact Mass766.36
IUPAC Name3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1
InChIInChI=1S/C31H55ClN8O12/c1-16-49-14-20(51-16)25(45)23(43)18(41)12-40(13-19(42)24(44)26(46)21-15-50-17(2)52-21)9-11-48-10-7-5-3-4-6-8-36-31(35)39-30(47)22-28(33)38-29(34)27(32)37-22/h16-21,23-26,41-46H,3-15H2,1-2H3,(H4,33,34,38)(H3,35,36,39,47)/t16-,17-,18+,19+,20-,21-,23-,24-,25-,26-/m1/s1
InChIKeyPPEOGBLOBDWZQP-WVRSJAJUSA-N
XLogP-2.70
TPSA316.07 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.28
LogP ≤ 5-2.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 59714741) is 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CN(CCOCCCCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)O1.
What is the InChIKey of 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is PPEOGBLOBDWZQP-WVRSJAJUSA-N. The full InChI is InChI=1S/C31H55ClN8O12/c1-16-49-14-20(51-16)25(45)23(43)18(41)12-40(13-19(42)24(44)26(46)21-15-50-17(2)52-21)9-11-48-10-7-5-3-4-6-8-36-31(35)39-30(47)22-28(33)38-29(34)27(32)37-22/h16-21,23-26,41-46H,3-15H2,1-2H3,(H4,33,34,38)(H3,35,36,39,47)/t16-,17-,18+,19+,20-,21-,23-,24-,25-,26-/m1/s1.
What are the key properties of 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 767.28 g/mol, XLogP of -2.70, 22 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[N'-[7-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]heptyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 59714741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).