3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C31H42ClN7O3 — CID 58100078

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCCc1cc([C@@H](O)CCCCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
InChIInChI=1S/C31H42ClN7O3/c1-2-22-19-23(16-17-25(22)41)24(40)11-6-4-3-5-9-20-12-14-21(15-13-20)10-7-8-18-36-31(35)39-30(42)26-28(33)38-29(34)27(32)37-26/h12-17,19,24,40-41H,2-11,18H2,1H3,(H4,33,34,38)(H3,35,36,39,42)/t24-/m0/s1
InChIKeyXNMNWAVOTBOZAN-DEOSSOPVSA-N
MW596.18 g/mol
LogP4.86
Rot. Bonds15

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100078) has the molecular formula C31H42ClN7O3 and a molecular weight of 596.18 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58100078
Molecular FormulaC31H42ClN7O3
Molecular Weight596.18 g/mol
Exact Mass595.30
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCCc1cc([C@@H](O)CCCCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
InChIInChI=1S/C31H42ClN7O3/c1-2-22-19-23(16-17-25(22)41)24(40)11-6-4-3-5-9-20-12-14-21(15-13-20)10-7-8-18-36-31(35)39-30(42)26-28(33)38-29(34)27(32)37-26/h12-17,19,24,40-41H,2-11,18H2,1H3,(H4,33,34,38)(H3,35,36,39,42)/t24-/m0/s1
InChIKeyXNMNWAVOTBOZAN-DEOSSOPVSA-N
XLogP4.86
TPSA185.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.18
LogP ≤ 54.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100078) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CCc1cc([C@@H](O)CCCCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is XNMNWAVOTBOZAN-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H42ClN7O3/c1-2-22-19-23(16-17-25(22)41)24(40)11-6-4-3-5-9-20-12-14-21(15-13-20)10-7-8-18-36-31(35)39-30(42)26-28(33)38-29(34)27(32)37-26/h12-17,19,24,40-41H,2-11,18H2,1H3,(H4,33,34,38)(H3,35,36,39,42)/t24-/m0/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 596.18 g/mol, XLogP of 4.86, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-(3-ethyl-4-hydroxyphenyl)-7-hydroxyheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).