3-amino-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-chloro-5-methylpyrazine-2-carboxamide

C32H56ClN7O12 — CID 59714729

IUPAC3-amino-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-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCCCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)nc1Cl
InChIInChI=1S/C32H56ClN7O12/c1-17-29(33)38-24(30(34)37-17)31(47)39-32(35)36-9-7-5-4-6-8-11-48-12-10-40(13-20(41)25(43)27(45)22-15-49-18(2)51-22)14-21(42)26(44)28(46)23-16-50-19(3)52-23/h18-23,25-28,41-46H,4-16H2,1-3H3,(H2,34,37)(H3,35,36,39,47)/t18-,19-,20+,21+,22-,23-,25-,26-,27-,28-/m1/s1
InChIKeyIMHJXAXKSWKVEX-NCMONXCYSA-N
MW766.29 g/mol
LogP-1.98
Rot. Bonds22

About 3-amino-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-chloro-5-methylpyrazine-2-carboxamide

3-amino-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-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 59714729) has the molecular formula C32H56ClN7O12 and a molecular weight of 766.29 g/mol. Its IUPAC name is 3-amino-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-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-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-chloro-5-methylpyrazine-2-carboxamide
PubChem CID59714729
Molecular FormulaC32H56ClN7O12
Molecular Weight766.29 g/mol
Exact Mass765.37
IUPAC Name3-amino-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-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCCCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)nc1Cl
InChIInChI=1S/C32H56ClN7O12/c1-17-29(33)38-24(30(34)37-17)31(47)39-32(35)36-9-7-5-4-6-8-11-48-12-10-40(13-20(41)25(43)27(45)22-15-49-18(2)51-22)14-21(42)26(44)28(46)23-16-50-19(3)52-23/h18-23,25-28,41-46H,4-16H2,1-3H3,(H2,34,37)(H3,35,36,39,47)/t18-,19-,20+,21+,22-,23-,25-,26-,27-,28-/m1/s1
InChIKeyIMHJXAXKSWKVEX-NCMONXCYSA-N
XLogP-1.98
TPSA290.05 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.29
LogP ≤ 5-1.98
H-Bond Donors ≤ 59
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-amino-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-chloro-5-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-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-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-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-chloro-5-methylpyrazine-2-carboxamide (CID 59714729) is 3-amino-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-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-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-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-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-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCCCCOCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO[C@@H](C)O2)nc1Cl.
What is the InChIKey of 3-amino-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-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is IMHJXAXKSWKVEX-NCMONXCYSA-N. The full InChI is InChI=1S/C32H56ClN7O12/c1-17-29(33)38-24(30(34)37-17)31(47)39-32(35)36-9-7-5-4-6-8-11-48-12-10-40(13-20(41)25(43)27(45)22-15-49-18(2)51-22)14-21(42)26(44)28(46)23-16-50-19(3)52-23/h18-23,25-28,41-46H,4-16H2,1-3H3,(H2,34,37)(H3,35,36,39,47)/t18-,19-,20+,21+,22-,23-,25-,26-,27-,28-/m1/s1.
What are the key properties of 3-amino-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-chloro-5-methylpyrazine-2-carboxamide?
3-amino-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-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 766.29 g/mol, XLogP of -1.98, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-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-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 59714729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).