3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C35H60ClN7O12 — CID 59641730

IUPAC3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCC2CCCC(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C2)nc1Cl
InChIInChI=1S/C35H60ClN7O12/c1-18-32(36)41-27(33(37)40-18)34(50)42-35(38)39-10-5-4-7-21-8-6-9-22(13-21)51-12-11-43(14-23(44)28(46)30(48)25-16-52-19(2)54-25)15-24(45)29(47)31(49)26-17-53-20(3)55-26/h19-26,28-31,44-49H,4-17H2,1-3H3,(H2,37,40)(H3,38,39,42,50)/t19-,20-,21?,22?,23+,24+,25-,26-,28-,29-,30-,31-/m1/s1
InChIKeyGHNCUEZTGXJKOQ-HDWPVQQPSA-N
MW806.36 g/mol
LogP-1.20
Rot. Bonds20

About 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 59641730) has the molecular formula C35H60ClN7O12 and a molecular weight of 806.36 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID59641730
Molecular FormulaC35H60ClN7O12
Molecular Weight806.36 g/mol
Exact Mass805.40
IUPAC Name3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCC2CCCC(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C2)nc1Cl
InChIInChI=1S/C35H60ClN7O12/c1-18-32(36)41-27(33(37)40-18)34(50)42-35(38)39-10-5-4-7-21-8-6-9-22(13-21)51-12-11-43(14-23(44)28(46)30(48)25-16-52-19(2)54-25)15-24(45)29(47)31(49)26-17-53-20(3)55-26/h19-26,28-31,44-49H,4-17H2,1-3H3,(H2,37,40)(H3,38,39,42,50)/t19-,20-,21?,22?,23+,24+,25-,26-,28-,29-,30-,31-/m1/s1
InChIKeyGHNCUEZTGXJKOQ-HDWPVQQPSA-N
XLogP-1.20
TPSA290.05 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.36
LogP ≤ 5-1.20
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'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]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'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 59641730) is 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCC2CCCC(OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO[C@@H](C)O3)C2)nc1Cl.
What is the InChIKey of 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is GHNCUEZTGXJKOQ-HDWPVQQPSA-N. The full InChI is InChI=1S/C35H60ClN7O12/c1-18-32(36)41-27(33(37)40-18)34(50)42-35(38)39-10-5-4-7-21-8-6-9-22(13-21)51-12-11-43(14-23(44)28(46)30(48)25-16-52-19(2)54-25)15-24(45)29(47)31(49)26-17-53-20(3)55-26/h19-26,28-31,44-49H,4-17H2,1-3H3,(H2,37,40)(H3,38,39,42,50)/t19-,20-,21?,22?,23+,24+,25-,26-,28-,29-,30-,31-/m1/s1.
What are the key properties of 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 806.36 g/mol, XLogP of -1.20, 20 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[3-[2-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]cyclohexyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 59641730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).