3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C39H52ClN9O7 — CID 90228359

IUPAC3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(C[C@H](N)C(=O)Nc3ccc(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc3)c3ccccc23)nc1Cl
InChIInChI=1S/C39H52ClN9O7/c1-22-35(40)48-32(36(42)46-22)38(56)49-39(43)45-18-5-4-8-24-13-14-25(28-10-3-2-9-27(24)28)19-29(41)37(55)47-26-15-11-23(12-16-26)7-6-17-44-20-30(51)33(53)34(54)31(52)21-50/h2-3,9-16,29-31,33-34,44,50-54H,4-8,17-21,41H2,1H3,(H2,42,46)(H,47,55)(H3,43,45,49,56)/t29-,30-,31+,33+,34+/m0/s1
InChIKeyOQYRQUULMXAATJ-IKVATAHOSA-N
MW794.35 g/mol
LogP0.71
Rot. Bonds20

About 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 90228359) has the molecular formula C39H52ClN9O7 and a molecular weight of 794.35 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID90228359
Molecular FormulaC39H52ClN9O7
Molecular Weight794.35 g/mol
Exact Mass793.37
IUPAC Name3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(C[C@H](N)C(=O)Nc3ccc(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc3)c3ccccc23)nc1Cl
InChIInChI=1S/C39H52ClN9O7/c1-22-35(40)48-32(36(42)46-22)38(56)49-39(43)45-18-5-4-8-24-13-14-25(28-10-3-2-9-27(24)28)19-29(41)37(55)47-26-15-11-23(12-16-26)7-6-17-44-20-30(51)33(53)34(54)31(52)21-50/h2-3,9-16,29-31,33-34,44,50-54H,4-8,17-21,41H2,1H3,(H2,42,46)(H,47,55)(H3,43,45,49,56)/t29-,30-,31+,33+,34+/m0/s1
InChIKeyOQYRQUULMXAATJ-IKVATAHOSA-N
XLogP0.71
TPSA287.58 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.35
LogP ≤ 50.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

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-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 90228359) is 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(C[C@H](N)C(=O)Nc3ccc(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc3)c3ccccc23)nc1Cl.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is OQYRQUULMXAATJ-IKVATAHOSA-N. The full InChI is InChI=1S/C39H52ClN9O7/c1-22-35(40)48-32(36(42)46-22)38(56)49-39(43)45-18-5-4-8-24-13-14-25(28-10-3-2-9-27(24)28)19-29(41)37(55)47-26-15-11-23(12-16-26)7-6-17-44-20-30(51)33(53)34(54)31(52)21-50/h2-3,9-16,29-31,33-34,44,50-54H,4-8,17-21,41H2,1H3,(H2,42,46)(H,47,55)(H3,43,45,49,56)/t29-,30-,31+,33+,34+/m0/s1.
What are the key properties of 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 794.35 g/mol, XLogP of 0.71, 20 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[(2S)-2-amino-3-oxo-3-[4-[3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]anilino]propyl]naphthalen-1-yl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 90228359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).