3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C33H45N7O7 — CID 177101875

IUPAC3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNC(=O)c1nccnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
InChIInChI=1S/C33H45N7O7/c34-32(28-29(33(35)47)39-18-17-38-28)40-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-27(44)37-16-15-36-19-25(42)30(45)31(46)26(43)20-41/h4-7,9-12,17-18,25-26,30-31,36,41-43,45-46H,1-3,8,13-16,19-20H2,(H2,34,40)(H2,35,47)(H,37,44)/t25-,26+,30+,31+/m0/s1
InChIKeyWZTMGHOERGCIDD-CMJXUMPWSA-N
MW651.77 g/mol
LogP-0.95
Rot. Bonds20

About 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 177101875) has the molecular formula C33H45N7O7 and a molecular weight of 651.77 g/mol. Its IUPAC name is 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID177101875
Molecular FormulaC33H45N7O7
Molecular Weight651.77 g/mol
Exact Mass651.34
IUPAC Name3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESNC(=O)c1nccnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1
InChIInChI=1S/C33H45N7O7/c34-32(28-29(33(35)47)39-18-17-38-28)40-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-27(44)37-16-15-36-19-25(42)30(45)31(46)26(43)20-41/h4-7,9-12,17-18,25-26,30-31,36,41-43,45-46H,1-3,8,13-16,19-20H2,(H2,34,40)(H2,35,47)(H,37,44)/t25-,26+,30+,31+/m0/s1
InChIKeyWZTMGHOERGCIDD-CMJXUMPWSA-N
XLogP-0.95
TPSA249.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 5-0.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 177101875) is 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is NC(=O)c1nccnc1/C(N)=N/CCCCc1ccc(-c2ccc(CCC(=O)NCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc2)cc1.
What is the InChIKey of 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is WZTMGHOERGCIDD-CMJXUMPWSA-N. The full InChI is InChI=1S/C33H45N7O7/c34-32(28-29(33(35)47)39-18-17-38-28)40-14-2-1-3-21-4-9-23(10-5-21)24-11-6-22(7-12-24)8-13-27(44)37-16-15-36-19-25(42)30(45)31(46)26(43)20-41/h4-7,9-12,17-18,25-26,30-31,36,41-43,45-46H,1-3,8,13-16,19-20H2,(H2,34,40)(H2,35,47)(H,37,44)/t25-,26+,30+,31+/m0/s1.
What are the key properties of 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 651.77 g/mol, XLogP of -0.95, 20 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-[4-[4-[4-[3-oxo-3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]propyl]phenyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 177101875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).