tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate

C52H63ClN8O6 — CID 118385727

IUPACtert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCCCCCCN(CCNC(=O)c1ccc(CN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H63ClN8O6/c1-6-7-8-15-27-60(50(64)66-33-43-41-20-13-11-18-39(41)40-19-12-14-21-42(40)43)28-26-56-48(62)37-24-22-35(23-25-37)31-61(51(65)67-52(3,4)5)32-36(29-38-17-10-9-16-34(38)2)30-57-49(63)44-46(54)59-47(55)45(53)58-44/h9-14,16-25,36,43H,6-8,15,26-33H2,1-5H3,(H,56,62)(H,57,63)(H4,54,55,59)
InChIKeyNDOLBWCMAWAAGJ-UHFFFAOYSA-N
MW931.58 g/mol
LogP9.19
Rot. Bonds20

About tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 118385727) has the molecular formula C52H63ClN8O6 and a molecular weight of 931.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate
PubChem CID118385727
Molecular FormulaC52H63ClN8O6
Molecular Weight931.58 g/mol
Exact Mass930.46
IUPAC Nametert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCCCCCCN(CCNC(=O)c1ccc(CN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C52H63ClN8O6/c1-6-7-8-15-27-60(50(64)66-33-43-41-20-13-11-18-39(41)40-19-12-14-21-42(40)43)28-26-56-48(62)37-24-22-35(23-25-37)31-61(51(65)67-52(3,4)5)32-36(29-38-17-10-9-16-34(38)2)30-57-49(63)44-46(54)59-47(55)45(53)58-44/h9-14,16-25,36,43H,6-8,15,26-33H2,1-5H3,(H,56,62)(H,57,63)(H4,54,55,59)
InChIKeyNDOLBWCMAWAAGJ-UHFFFAOYSA-N
XLogP9.19
TPSA195.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.58
LogP ≤ 59.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate (CID 118385727) is tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate is CCCCCCN(CCNC(=O)c1ccc(CN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is NDOLBWCMAWAAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63ClN8O6/c1-6-7-8-15-27-60(50(64)66-33-43-41-20-13-11-18-39(41)40-19-12-14-21-42(40)43)28-26-56-48(62)37-24-22-35(23-25-37)31-61(51(65)67-52(3,4)5)32-36(29-38-17-10-9-16-34(38)2)30-57-49(63)44-46(54)59-47(55)45(53)58-44/h9-14,16-25,36,43H,6-8,15,26-33H2,1-5H3,(H,56,62)(H,57,63)(H4,54,55,59).
What are the key properties of tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 931.58 g/mol, XLogP of 9.19, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118385727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).