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

C32H42ClN7O4 — CID 58100084

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CC[C@H](O)c1ccc(O)c(CC=O)c1
InChIInChI=1S/C32H42ClN7O4/c1-20(8-14-25(42)23-13-15-26(43)24(19-23)16-18-41)5-4-7-22-11-9-21(10-12-22)6-2-3-17-37-32(36)40-31(44)27-29(34)39-30(35)28(33)38-27/h9-13,15,18-20,25,42-43H,2-8,14,16-17H2,1H3,(H4,34,35,39)(H3,36,37,40,44)/t20-,25+/m1/s1
InChIKeyAGGBXFSTKQMOCQ-NLFFAJNJSA-N
MW624.19 g/mol
LogP4.28
Rot. Bonds16

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

3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100084) has the molecular formula C32H42ClN7O4 and a molecular weight of 624.19 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58100084
Molecular FormulaC32H42ClN7O4
Molecular Weight624.19 g/mol
Exact Mass623.30
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESC[C@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CC[C@H](O)c1ccc(O)c(CC=O)c1
InChIInChI=1S/C32H42ClN7O4/c1-20(8-14-25(42)23-13-15-26(43)24(19-23)16-18-41)5-4-7-22-11-9-21(10-12-22)6-2-3-17-37-32(36)40-31(44)27-29(34)39-30(35)28(33)38-27/h9-13,15,18-20,25,42-43H,2-8,14,16-17H2,1H3,(H4,34,35,39)(H3,36,37,40,44)/t20-,25+/m1/s1
InChIKeyAGGBXFSTKQMOCQ-NLFFAJNJSA-N
XLogP4.28
TPSA202.83 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.19
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100084) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is C[C@H](CCCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CC[C@H](O)c1ccc(O)c(CC=O)c1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is AGGBXFSTKQMOCQ-NLFFAJNJSA-N. The full InChI is InChI=1S/C32H42ClN7O4/c1-20(8-14-25(42)23-13-15-26(43)24(19-23)16-18-41)5-4-7-22-11-9-21(10-12-22)6-2-3-17-37-32(36)40-31(44)27-29(34)39-30(35)28(33)38-27/h9-13,15,18-20,25,42-43H,2-8,14,16-17H2,1H3,(H4,34,35,39)(H3,36,37,40,44)/t20-,25+/m1/s1.
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 624.19 g/mol, XLogP of 4.28, 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-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxoethyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).