3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C34H60ClN7O11 — CID 59714717

IUPAC3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCCCCCCCCN(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/C34H60ClN7O11/c1-19-31(35)40-26(32(36)39-19)33(49)41-34(37)38-13-11-9-7-5-4-6-8-10-12-14-42(15-22(43)27(45)29(47)24-17-50-20(2)52-24)16-23(44)28(46)30(48)25-18-51-21(3)53-25/h20-25,27-30,43-48H,4-18H2,1-3H3,(H2,36,39)(H3,37,38,41,49)/t20-,21-,22+,23+,24-,25-,27-,28-,29-,30-/m1/s1
InChIKeyKBYHUVLDBJBRPU-TVPMDFDTSA-N
MW778.34 g/mol
LogP-0.43
Rot. Bonds23

About 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 59714717) has the molecular formula C34H60ClN7O11 and a molecular weight of 778.34 g/mol. Its IUPAC name is 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID59714717
Molecular FormulaC34H60ClN7O11
Molecular Weight778.34 g/mol
Exact Mass777.40
IUPAC Name3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCCCCCCCCN(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/C34H60ClN7O11/c1-19-31(35)40-26(32(36)39-19)33(49)41-34(37)38-13-11-9-7-5-4-6-8-10-12-14-42(15-22(43)27(45)29(47)24-17-50-20(2)52-24)16-23(44)28(46)30(48)25-18-51-21(3)53-25/h20-25,27-30,43-48H,4-18H2,1-3H3,(H2,36,39)(H3,37,38,41,49)/t20-,21-,22+,23+,24-,25-,27-,28-,29-,30-/m1/s1
InChIKeyKBYHUVLDBJBRPU-TVPMDFDTSA-N
XLogP-0.43
TPSA280.82 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.34
LogP ≤ 5-0.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

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'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]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'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 59714717) is 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCCCCCCCCN(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'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is KBYHUVLDBJBRPU-TVPMDFDTSA-N. The full InChI is InChI=1S/C34H60ClN7O11/c1-19-31(35)40-26(32(36)39-19)33(49)41-34(37)38-13-11-9-7-5-4-6-8-10-12-14-42(15-22(43)27(45)29(47)24-17-50-20(2)52-24)16-23(44)28(46)30(48)25-18-51-21(3)53-25/h20-25,27-30,43-48H,4-18H2,1-3H3,(H2,36,39)(H3,37,38,41,49)/t20-,21-,22+,23+,24-,25-,27-,28-,29-,30-/m1/s1.
What are the key properties of 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 778.34 g/mol, XLogP of -0.43, 23 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[11-[bis[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]undecyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 59714717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).