2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate

C31H41ClN7O5S- — CID 58100070

IUPAC2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate
SMILESN/C(=N\CCCCc1ccc(CCCCCC[C@H](O)c2ccc(O)c(CCS(=O)[O-])c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C31H42ClN7O5S/c32-27-29(34)38-28(33)26(37-27)30(42)39-31(35)36-17-6-5-8-21-12-10-20(11-13-21)7-3-1-2-4-9-24(40)22-14-15-25(41)23(19-22)16-18-45(43)44/h10-15,19,24,40-41H,1-9,16-18H2,(H,43,44)(H4,33,34,38)(H3,35,36,39,42)/p-1/t24-/m0/s1
InChIKeyIXVUZFNNGOAAJT-DEOSSOPVSA-M
MW659.23 g/mol
LogP3.72
Rot. Bonds17

About 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate

2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate (PubChem CID 58100070) has the molecular formula C31H41ClN7O5S- and a molecular weight of 659.23 g/mol. Its IUPAC name is 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate.

Molecular Properties

Compound Name2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate
PubChem CID58100070
Molecular FormulaC31H41ClN7O5S-
Molecular Weight659.23 g/mol
Exact Mass658.26
IUPAC Name2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate
SMILESN/C(=N\CCCCc1ccc(CCCCCC[C@H](O)c2ccc(O)c(CCS(=O)[O-])c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C31H42ClN7O5S/c32-27-29(34)38-28(33)26(37-27)30(42)39-31(35)36-17-6-5-8-21-12-10-20(11-13-21)7-3-1-2-4-9-24(40)22-14-15-25(41)23(19-22)16-18-45(43)44/h10-15,19,24,40-41H,1-9,16-18H2,(H,43,44)(H4,33,34,38)(H3,35,36,39,42)/p-1/t24-/m0/s1
InChIKeyIXVUZFNNGOAAJT-DEOSSOPVSA-M
XLogP3.72
TPSA225.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.23
LogP ≤ 53.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate?
The IUPAC name of 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate (CID 58100070) is 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate.
What is the SMILES notation for 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate?
The canonical SMILES for 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate is N/C(=N\CCCCc1ccc(CCCCCC[C@H](O)c2ccc(O)c(CCS(=O)[O-])c2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate?
The InChIKey is IXVUZFNNGOAAJT-DEOSSOPVSA-M. The full InChI is InChI=1S/C31H42ClN7O5S/c32-27-29(34)38-28(33)26(37-27)30(42)39-31(35)36-17-6-5-8-21-12-10-20(11-13-21)7-3-1-2-4-9-24(40)22-14-15-25(41)23(19-22)16-18-45(43)44/h10-15,19,24,40-41H,1-9,16-18H2,(H,43,44)(H4,33,34,38)(H3,35,36,39,42)/p-1/t24-/m0/s1.
What are the key properties of 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate?
2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate has a molecular weight of 659.23 g/mol, XLogP of 3.72, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S)-7-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]-1-hydroxyheptyl]-2-hydroxyphenyl]ethanesulfinate is sourced from PubChem (CID 58100070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).