5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide

C38H57ClN8O6 — CID 134504380

IUPAC5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide
SMILESCCCCCCN(CCNC(=O)c1ccc(CNC[C@H](CNC(=O)c2nc(Cl)c(N)nc2NC)Cc2ccccc2C)cc1)CC(O)C(O)C(O)CO
InChIInChI=1S/C38H57ClN8O6/c1-4-5-6-9-17-47(23-30(49)33(51)31(50)24-48)18-16-43-37(52)28-14-12-26(13-15-28)20-42-21-27(19-29-11-8-7-10-25(29)2)22-44-38(53)32-36(41-3)46-35(40)34(39)45-32/h7-8,10-15,27,30-31,33,42,48-51H,4-6,9,16-24H2,1-3H3,(H,43,52)(H,44,53)(H3,40,41,46)/t27-,30?,31?,33?/m1/s1
InChIKeySXJYLQHPXOLJSD-OVBYQSSKSA-N
MW757.38 g/mol
LogP2.13
Rot. Bonds24

About 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide

5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide (PubChem CID 134504380) has the molecular formula C38H57ClN8O6 and a molecular weight of 757.38 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide
PubChem CID134504380
Molecular FormulaC38H57ClN8O6
Molecular Weight757.38 g/mol
Exact Mass756.41
IUPAC Name5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide
SMILESCCCCCCN(CCNC(=O)c1ccc(CNC[C@H](CNC(=O)c2nc(Cl)c(N)nc2NC)Cc2ccccc2C)cc1)CC(O)C(O)C(O)CO
InChIInChI=1S/C38H57ClN8O6/c1-4-5-6-9-17-47(23-30(49)33(51)31(50)24-48)18-16-43-37(52)28-14-12-26(13-15-28)20-42-21-27(19-29-11-8-7-10-25(29)2)22-44-38(53)32-36(41-3)46-35(40)34(39)45-32/h7-8,10-15,27,30-31,33,42,48-51H,4-6,9,16-24H2,1-3H3,(H,43,52)(H,44,53)(H3,40,41,46)/t27-,30?,31?,33?/m1/s1
InChIKeySXJYLQHPXOLJSD-OVBYQSSKSA-N
XLogP2.13
TPSA218.22 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.38
LogP ≤ 52.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide?
The IUPAC name of 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide (CID 134504380) is 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide.
What is the SMILES notation for 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide?
The canonical SMILES for 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide is CCCCCCN(CCNC(=O)c1ccc(CNC[C@H](CNC(=O)c2nc(Cl)c(N)nc2NC)Cc2ccccc2C)cc1)CC(O)C(O)C(O)CO.
What is the InChIKey of 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide?
The InChIKey is SXJYLQHPXOLJSD-OVBYQSSKSA-N. The full InChI is InChI=1S/C38H57ClN8O6/c1-4-5-6-9-17-47(23-30(49)33(51)31(50)24-48)18-16-43-37(52)28-14-12-26(13-15-28)20-42-21-27(19-29-11-8-7-10-25(29)2)22-44-38(53)32-36(41-3)46-35(40)34(39)45-32/h7-8,10-15,27,30-31,33,42,48-51H,4-6,9,16-24H2,1-3H3,(H,43,52)(H,44,53)(H3,40,41,46)/t27-,30?,31?,33?/m1/s1.
What are the key properties of 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide?
5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide has a molecular weight of 757.38 g/mol, XLogP of 2.13, 24 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl(2,3,4,5-tetrahydroxypentyl)amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]-3-(methylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 134504380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).