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

C37H53ClN8O4 — CID 118390826

IUPACtert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCCCCCCNCCNC(=O)C1=CC=C(C=C1)CN(C[C@H](CC2=CC=CC=C2C)CNC(=O)C3=C(N=C(C(=N3)Cl)N)N)C(=O)OC(C)(C)C
InChIInChI=1S/C37H53ClN8O4/c1-6-7-8-11-18-41-19-20-42-34(47)28-16-14-26(15-17-28)23-46(36(49)50-37(3,4)5)24-27(21-29-13-10-9-12-25(29)2)22-43-35(48)30-32(39)45-33(40)31(38)44-30/h9-10,12-17,27,41H,6-8,11,18-24H2,1-5H3,(H,42,47)(H,43,48)(H4,39,40,45)/t27-/m1/s1
InChIKeyDXMNCWCGNQSAIS-HHHXNRCGSA-N
MW709.30 g/mol
LogP6.30
Rot. Bonds20

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

tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 118390826) has the molecular formula C37H53ClN8O4 and a molecular weight of 709.30 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate
PubChem CID118390826
Molecular FormulaC37H53ClN8O4
Molecular Weight709.30 g/mol
Exact Mass708.39
IUPAC Nametert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate
SMILESCCCCCCNCCNC(=O)C1=CC=C(C=C1)CN(C[C@H](CC2=CC=CC=C2C)CNC(=O)C3=C(N=C(C(=N3)Cl)N)N)C(=O)OC(C)(C)C
InChIInChI=1S/C37H53ClN8O4/c1-6-7-8-11-18-41-19-20-42-34(47)28-16-14-26(15-17-28)23-46(36(49)50-37(3,4)5)24-27(21-29-13-10-9-12-25(29)2)22-43-35(48)30-32(39)45-33(40)31(38)44-30/h9-10,12-17,27,41H,6-8,11,18-24H2,1-5H3,(H,42,47)(H,43,48)(H4,39,40,45)/t27-/m1/s1
InChIKeyDXMNCWCGNQSAIS-HHHXNRCGSA-N
XLogP6.30
TPSA178.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity1020

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.30
LogP ≤ 56.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate (CID 118390826) is tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate is CCCCCCNCCNC(=O)C1=CC=C(C=C1)CN(C[C@H](CC2=CC=CC=C2C)CNC(=O)C3=C(N=C(C(=N3)Cl)N)N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?
The InChIKey is DXMNCWCGNQSAIS-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H53ClN8O4/c1-6-7-8-11-18-41-19-20-42-34(47)28-16-14-26(15-17-28)23-46(36(49)50-37(3,4)5)24-27(21-29-13-10-9-12-25(29)2)22-43-35(48)30-32(39)45-33(40)31(38)44-30/h9-10,12-17,27,41H,6-8,11,18-24H2,1-5H3,(H,42,47)(H,43,48)(H4,39,40,45)/t27-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?
tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 709.30 g/mol, XLogP of 6.30, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).