tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate

C43H65ClN8O7 — CID 118390848

IUPACtert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
SMILESC=C(NC[C@@H](Cc1ccccc1C)CN(Cc1ccc(C(=O)NCCN(CCCCCC)C[C@@H](O)[C@H](O)[C@@H](O)CO)cc1)C(=O)OC(C)(C)C)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C43H65ClN8O7/c1-7-8-9-12-20-51(26-34(54)37(56)35(55)27-53)21-19-47-41(57)32-17-15-30(16-18-32)24-52(42(58)59-43(4,5)6)25-31(22-33-14-11-10-13-28(33)2)23-48-29(3)36-39(45)50-40(46)38(44)49-36/h10-11,13-18,31,34-35,37,48,53-56H,3,7-9,12,19-27H2,1-2,4-6H3,(H,47,57)(H4,45,46,50)/t31-,34-,35+,37+/m1/s1
InChIKeyXDAFWXNJWVRQSO-NUGHQOBQSA-N
MW841.50 g/mol
LogP4.15
Rot. Bonds24

About tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 118390848) has the molecular formula C43H65ClN8O7 and a molecular weight of 841.50 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
PubChem CID118390848
Molecular FormulaC43H65ClN8O7
Molecular Weight841.50 g/mol
Exact Mass840.47
IUPAC Nametert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate
SMILESC=C(NC[C@@H](Cc1ccccc1C)CN(Cc1ccc(C(=O)NCCN(CCCCCC)C[C@@H](O)[C@H](O)[C@@H](O)CO)cc1)C(=O)OC(C)(C)C)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C43H65ClN8O7/c1-7-8-9-12-20-51(26-34(54)37(56)35(55)27-53)21-19-47-41(57)32-17-15-30(16-18-32)24-52(42(58)59-43(4,5)6)25-31(22-33-14-11-10-13-28(33)2)23-48-29(3)36-39(45)50-40(46)38(44)49-36/h10-11,13-18,31,34-35,37,48,53-56H,3,7-9,12,19-27H2,1-2,4-6H3,(H,47,57)(H4,45,46,50)/t31-,34-,35+,37+/m1/s1
InChIKeyXDAFWXNJWVRQSO-NUGHQOBQSA-N
XLogP4.15
TPSA232.65 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.50
LogP ≤ 54.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate (CID 118390848) is tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate is C=C(NC[C@@H](Cc1ccccc1C)CN(Cc1ccc(C(=O)NCCN(CCCCCC)C[C@@H](O)[C@H](O)[C@@H](O)CO)cc1)C(=O)OC(C)(C)C)c1nc(Cl)c(N)nc1N.
What is the InChIKey of tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is XDAFWXNJWVRQSO-NUGHQOBQSA-N. The full InChI is InChI=1S/C43H65ClN8O7/c1-7-8-9-12-20-51(26-34(54)37(56)35(55)27-53)21-19-47-41(57)32-17-15-30(16-18-32)24-52(42(58)59-43(4,5)6)25-31(22-33-14-11-10-13-28(33)2)23-48-29(3)36-39(45)50-40(46)38(44)49-36/h10-11,13-18,31,34-35,37,48,53-56H,3,7-9,12,19-27H2,1-2,4-6H3,(H,47,57)(H4,45,46,50)/t31-,34-,35+,37+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 841.50 g/mol, XLogP of 4.15, 24 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[[1-(3,5-diamino-6-chloropyrazin-2-yl)ethenylamino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-[hexyl-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]amino]ethylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118390848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).