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

C38H57ClN8O7 — CID 118385465

IUPAC3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
SMILESCCCCCCN(CCNC(=O)c1ccc(CNC[C@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)cc1)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H57ClN8O7/c1-3-4-5-8-16-47(22-29(49)32(51)33(52)30(50)23-48)17-15-43-37(53)27-13-11-25(12-14-27)19-42-20-26(18-28-10-7-6-9-24(28)2)21-44-38(54)31-35(40)46-36(41)34(39)45-31/h6-7,9-14,26,29-30,32-33,42,48-52H,3-5,8,15-23H2,1-2H3,(H,43,53)(H,44,54)(H4,40,41,46)/t26-,29-,30-,32-,33-/m1/s1
InChIKeyZELQPRXWQZWRKZ-COYFYMQLSA-N
MW773.38 g/mol
LogP1.03
Rot. Bonds24

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

3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide (PubChem CID 118385465) has the molecular formula C38H57ClN8O7 and a molecular weight of 773.38 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
PubChem CID118385465
Molecular FormulaC38H57ClN8O7
Molecular Weight773.38 g/mol
Exact Mass772.40
IUPAC Name3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
SMILESCCCCCCN(CCNC(=O)c1ccc(CNC[C@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)cc1)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H57ClN8O7/c1-3-4-5-8-16-47(22-29(49)32(51)33(52)30(50)23-48)17-15-43-37(53)27-13-11-25(12-14-27)19-42-20-26(18-28-10-7-6-9-24(28)2)21-44-38(54)31-35(40)46-36(41)34(39)45-31/h6-7,9-14,26,29-30,32-33,42,48-52H,3-5,8,15-23H2,1-2H3,(H,43,53)(H,44,54)(H4,40,41,46)/t26-,29-,30-,32-,33-/m1/s1
InChIKeyZELQPRXWQZWRKZ-COYFYMQLSA-N
XLogP1.03
TPSA252.44 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.38
LogP ≤ 51.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide (CID 118385465) is 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide is CCCCCCN(CCNC(=O)c1ccc(CNC[C@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)cc1)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
The InChIKey is ZELQPRXWQZWRKZ-COYFYMQLSA-N. The full InChI is InChI=1S/C38H57ClN8O7/c1-3-4-5-8-16-47(22-29(49)32(51)33(52)30(50)23-48)17-15-43-37(53)27-13-11-25(12-14-27)19-42-20-26(18-28-10-7-6-9-24(28)2)21-44-38(54)31-35(40)46-36(41)34(39)45-31/h6-7,9-14,26,29-30,32-33,42,48-52H,3-5,8,15-23H2,1-2H3,(H,43,53)(H,44,54)(H4,40,41,46)/t26-,29-,30-,32-,33-/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide has a molecular weight of 773.38 g/mol, XLogP of 1.03, 24 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(2R)-2-[[[4-[2-[hexyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]phenyl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118385465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).