3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

C31H42ClN7O4 — CID 58100115

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOCc1cc([C@@H](O)CCCCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
InChIInChI=1S/C31H42ClN7O4/c1-43-19-23-18-22(15-16-25(23)41)24(40)10-5-3-2-4-8-20-11-13-21(14-12-20)9-6-7-17-36-31(35)39-30(42)26-28(33)38-29(34)27(32)37-26/h11-16,18,24,40-41H,2-10,17,19H2,1H3,(H4,33,34,38)(H3,35,36,39,42)/t24-/m0/s1
InChIKeyRDFIUXRHHLLWJU-DEOSSOPVSA-N
MW612.18 g/mol
LogP4.44
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100115) has the molecular formula C31H42ClN7O4 and a molecular weight of 612.18 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58100115
Molecular FormulaC31H42ClN7O4
Molecular Weight612.18 g/mol
Exact Mass611.30
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOCc1cc([C@@H](O)CCCCCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
InChIInChI=1S/C31H42ClN7O4/c1-43-19-23-18-22(15-16-25(23)41)24(40)10-5-3-2-4-8-20-11-13-21(14-12-20)9-6-7-17-36-31(35)39-30(42)26-28(33)38-29(34)27(32)37-26/h11-16,18,24,40-41H,2-10,17,19H2,1H3,(H4,33,34,38)(H3,35,36,39,42)/t24-/m0/s1
InChIKeyRDFIUXRHHLLWJU-DEOSSOPVSA-N
XLogP4.44
TPSA194.99 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.18
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100115) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is COCc1cc([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-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is RDFIUXRHHLLWJU-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H42ClN7O4/c1-43-19-23-18-22(15-16-25(23)41)24(40)10-5-3-2-4-8-20-11-13-21(14-12-20)9-6-7-17-36-31(35)39-30(42)26-28(33)38-29(34)27(32)37-26/h11-16,18,24,40-41H,2-10,17,19H2,1H3,(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-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 612.18 g/mol, XLogP of 4.44, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(7S)-7-hydroxy-7-[4-hydroxy-3-(methoxymethyl)phenyl]heptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).