benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate

C46H65ClN10O9 — CID 118462063

About benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate

benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate (PubChem CID 118462063) has the molecular formula C46H65ClN10O9 and a molecular weight of 937.54 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate
• PubChem CID: 118462063
• Molecular Formula: C46H65ClN10O9
• Molecular Weight: 937.54 g/mol
• Exact Mass: 936.46
• IUPAC Name: benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate
• SMILES: CCCCCCN(CCCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C46H65ClN10O9/c1-2-3-4-10-20-56(26-35(59)38(61)39(62)36(60)27-58)21-11-22-57(46(65)66-28-30-13-6-5-7-14-30)34(43(50)63)25-31-16-18-32-23-29(15-17-33(32)24-31)12-8-9-19-52-45(51)55-44(64)37-41(48)54-42(49)40(47)53-37/h5-7,13-18,23-24,34-36,38-39,58-62H,2-4,8-12,19-22,25-28H2,1H3,(H2,50,63)(H4,48,49,54)(H3,51,52,55,64)/t34-,35-,36+,38+,39+/m0/s1
• InChIKey: BXKKLHXTYYQSLK-CHUJRSIXSA-N
• XLogP: 2.26
• TPSA: 322.32 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.54
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate (CID 118462063) is benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate is CCCCCCN(CCCN(C(=O)OCc1ccccc1)[C@@H](Cc1ccc2cc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)ccc2c1)C(N)=O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate?

The InChIKey is BXKKLHXTYYQSLK-CHUJRSIXSA-N. The full InChI is InChI=1S/C46H65ClN10O9/c1-2-3-4-10-20-56(26-35(59)38(61)39(62)36(60)27-58)21-11-22-57(46(65)66-28-30-13-6-5-7-14-30)34(43(50)63)25-31-16-18-32-23-29(15-17-33(32)24-31)12-8-9-19-52-45(51)55-44(64)37-41(48)54-42(49)40(47)53-37/h5-7,13-18,23-24,34-36,38-39,58-62H,2-4,8-12,19-22,25-28H2,1H3,(H2,50,63)(H4,48,49,54)(H3,51,52,55,64)/t34-,35-,36+,38+,39+/m0/s1.

What are the key properties of benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate?

benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate has a molecular weight of 937.54 g/mol, XLogP of 2.26, 27 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-amino-3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]-1-oxopropan-2-yl]-N-[3-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]carbamate is sourced from PubChem (CID 118462063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).