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

C25H44ClN9O7 — CID 59641723

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOC2CCN(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)O1
InChIInChI=1S/C25H44ClN9O7/c1-14-41-13-17(42-14)20(38)19(37)16(36)12-30-7-11-40-15-4-9-35(10-5-15)8-3-2-6-31-25(29)34-24(39)18-22(27)33-23(28)21(26)32-18/h14-17,19-20,30,36-38H,2-13H2,1H3,(H4,27,28,33)(H3,29,31,34,39)/t14-,16+,17-,19-,20-/m1/s1
InChIKeyUUOPHRKWNVMYDI-NZODBCNPSA-N
MW618.14 g/mol
LogP-1.97
Rot. Bonds15

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 59641723) has the molecular formula C25H44ClN9O7 and a molecular weight of 618.14 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID59641723
Molecular FormulaC25H44ClN9O7
Molecular Weight618.14 g/mol
Exact Mass617.31
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOC2CCN(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)O1
InChIInChI=1S/C25H44ClN9O7/c1-14-41-13-17(42-14)20(38)19(37)16(36)12-30-7-11-40-15-4-9-35(10-5-15)8-3-2-6-31-25(29)34-24(39)18-22(27)33-23(28)21(26)32-18/h14-17,19-20,30,36-38H,2-13H2,1H3,(H4,27,28,33)(H3,29,31,34,39)/t14-,16+,17-,19-,20-/m1/s1
InChIKeyUUOPHRKWNVMYDI-NZODBCNPSA-N
XLogP-1.97
TPSA248.95 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.14
LogP ≤ 5-1.97
H-Bond Donors ≤ 58
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'}

Analyze 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 59641723) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@@H]1OC[C@H]([C@@H](O)[C@H](O)[C@@H](O)CNCCOC2CCN(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)CC2)O1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is UUOPHRKWNVMYDI-NZODBCNPSA-N. The full InChI is InChI=1S/C25H44ClN9O7/c1-14-41-13-17(42-14)20(38)19(37)16(36)12-30-7-11-40-15-4-9-35(10-5-15)8-3-2-6-31-25(29)34-24(39)18-22(27)33-23(28)21(26)32-18/h14-17,19-20,30,36-38H,2-13H2,1H3,(H4,27,28,33)(H3,29,31,34,39)/t14-,16+,17-,19-,20-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 618.14 g/mol, XLogP of -1.97, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S,3R,4S)-2,3,4-trihydroxy-4-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]butyl]amino]ethoxy]piperidin-1-yl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59641723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).