3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide

C37H61N7O7 — CID 140781589

IUPAC3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
SMILESCCCCCCN(CCNC(=O)N1CCC(CNC[C@H](Cc2ccccc2C)Cc2nccnc2C(N)=O)CC1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H61N7O7/c1-3-4-5-8-16-43(24-31(46)34(48)35(49)32(47)25-45)19-15-42-37(51)44-17-11-27(12-18-44)22-39-23-28(20-29-10-7-6-9-26(29)2)21-30-33(36(38)50)41-14-13-40-30/h6-7,9-10,13-14,27-28,31-32,34-35,39,45-49H,3-5,8,11-12,15-25H2,1-2H3,(H2,38,50)(H,42,51)/t28-,31+,32-,34-,35-/m1/s1
InChIKeyNYVGFLHHKLMDIE-GHQFYQQISA-N
MW715.94 g/mol
LogP0.61
Rot. Bonds23

About 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide

3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide (PubChem CID 140781589) has the molecular formula C37H61N7O7 and a molecular weight of 715.94 g/mol. Its IUPAC name is 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
PubChem CID140781589
Molecular FormulaC37H61N7O7
Molecular Weight715.94 g/mol
Exact Mass715.46
IUPAC Name3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide
SMILESCCCCCCN(CCNC(=O)N1CCC(CNC[C@H](Cc2ccccc2C)Cc2nccnc2C(N)=O)CC1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C37H61N7O7/c1-3-4-5-8-16-43(24-31(46)34(48)35(49)32(47)25-45)19-15-42-37(51)44-17-11-27(12-18-44)22-39-23-28(20-29-10-7-6-9-26(29)2)21-30-33(36(38)50)41-14-13-40-30/h6-7,9-10,13-14,27-28,31-32,34-35,39,45-49H,3-5,8,11-12,15-25H2,1-2H3,(H2,38,50)(H,42,51)/t28-,31+,32-,34-,35-/m1/s1
InChIKeyNYVGFLHHKLMDIE-GHQFYQQISA-N
XLogP0.61
TPSA217.63 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.94
LogP ≤ 50.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]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-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide (CID 140781589) is 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide is CCCCCCN(CCNC(=O)N1CCC(CNC[C@H](Cc2ccccc2C)Cc2nccnc2C(N)=O)CC1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
The InChIKey is NYVGFLHHKLMDIE-GHQFYQQISA-N. The full InChI is InChI=1S/C37H61N7O7/c1-3-4-5-8-16-43(24-31(46)34(48)35(49)32(47)25-45)19-15-42-37(51)44-17-11-27(12-18-44)22-39-23-28(20-29-10-7-6-9-26(29)2)21-30-33(36(38)50)41-14-13-40-30/h6-7,9-10,13-14,27-28,31-32,34-35,39,45-49H,3-5,8,11-12,15-25H2,1-2H3,(H2,38,50)(H,42,51)/t28-,31+,32-,34-,35-/m1/s1.
What are the key properties of 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide?
3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide has a molecular weight of 715.94 g/mol, XLogP of 0.61, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[[1-[2-[hexyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylcarbamoyl]piperidin-4-yl]methylamino]methyl]-3-(2-methylphenyl)propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 140781589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).