tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate

C42H61ClN8O8 — CID 144923638

IUPACtert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCCCCCCN(CCNC(=O)c1ccc(CN(C[C@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1)C[C@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C42H61ClN8O8/c1-6-7-8-11-19-50(25-32(53)35(55)33(54)26-52)20-18-46-39(56)30-16-14-28(15-17-30)23-51(41(58)59-42(3,4)5)24-29(21-31-13-10-9-12-27(31)2)22-47-40(57)34-37(44)49-38(45)36(43)48-34/h9-10,12-17,29,32,35,52-53,55H,6-8,11,18-26H2,1-5H3,(H,46,56)(H,47,57)(H4,44,45,49)/t29-,32-,35+/m0/s1
InChIKeyONBPWRHRYKUTSM-LAABSITASA-N
MW841.45 g/mol
LogP3.52
Rot. Bonds23

About tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 144923638) has the molecular formula C42H61ClN8O8 and a molecular weight of 841.45 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
PubChem CID144923638
Molecular FormulaC42H61ClN8O8
Molecular Weight841.45 g/mol
Exact Mass840.43
IUPAC Nametert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCCCCCCN(CCNC(=O)c1ccc(CN(C[C@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1)C[C@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C42H61ClN8O8/c1-6-7-8-11-19-50(25-32(53)35(55)33(54)26-52)20-18-46-39(56)30-16-14-28(15-17-30)23-51(41(58)59-42(3,4)5)24-29(21-31-13-10-9-12-27(31)2)22-47-40(57)34-37(44)49-38(45)36(43)48-34/h9-10,12-17,29,32,35,52-53,55H,6-8,11,18-26H2,1-5H3,(H,46,56)(H,47,57)(H4,44,45,49)/t29-,32-,35+/m0/s1
InChIKeyONBPWRHRYKUTSM-LAABSITASA-N
XLogP3.52
TPSA246.56 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.45
LogP ≤ 53.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate (CID 144923638) is tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate is CCCCCCN(CCNC(=O)c1ccc(CN(C[C@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1)C[C@H](O)[C@@H](O)C(=O)CO.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is ONBPWRHRYKUTSM-LAABSITASA-N. The full InChI is InChI=1S/C42H61ClN8O8/c1-6-7-8-11-19-50(25-32(53)35(55)33(54)26-52)20-18-46-39(56)30-16-14-28(15-17-30)23-51(41(58)59-42(3,4)5)24-29(21-31-13-10-9-12-27(31)2)22-47-40(57)34-37(44)49-38(45)36(43)48-34/h9-10,12-17,29,32,35,52-53,55H,6-8,11,18-26H2,1-5H3,(H,46,56)(H,47,57)(H4,44,45,49)/t29-,32-,35+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 841.45 g/mol, XLogP of 3.52, 23 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2S,3R)-2,3,5-trihydroxy-4-oxopentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 144923638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).