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

C33H44ClN7O4 — CID 58100100

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC(=O)Cc1cc([C@@H](O)CC[C@H](C)CCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
InChIInChI=1S/C33H44ClN7O4/c1-20(9-15-26(43)24-14-16-27(44)25(19-24)18-21(2)42)6-5-8-23-12-10-22(11-13-23)7-3-4-17-38-33(37)41-32(45)28-30(35)40-31(36)29(34)39-28/h10-14,16,19-20,26,43-44H,3-9,15,17-18H2,1-2H3,(H4,35,36,40)(H3,37,38,41,45)/t20-,26+/m1/s1
InChIKeyJRPWEZXORGKSTB-IBVKSMDESA-N
MW638.21 g/mol
LogP4.67
Rot. Bonds16

About 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxopropyl)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-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 58100100) has the molecular formula C33H44ClN7O4 and a molecular weight of 638.21 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxopropyl)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-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID58100100
Molecular FormulaC33H44ClN7O4
Molecular Weight638.21 g/mol
Exact Mass637.31
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCC(=O)Cc1cc([C@@H](O)CC[C@H](C)CCCc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)ccc1O
InChIInChI=1S/C33H44ClN7O4/c1-20(9-15-26(43)24-14-16-27(44)25(19-24)18-21(2)42)6-5-8-23-12-10-22(11-13-23)7-3-4-17-38-33(37)41-32(45)28-30(35)40-31(36)29(34)39-28/h10-14,16,19-20,26,43-44H,3-9,15,17-18H2,1-2H3,(H4,35,36,40)(H3,37,38,41,45)/t20-,26+/m1/s1
InChIKeyJRPWEZXORGKSTB-IBVKSMDESA-N
XLogP4.67
TPSA202.83 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.21
LogP ≤ 54.67
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'}

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

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Related Compounds

N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[4-(4-hydroxyphenyl)butyl]-guanidine
CID 9842718
1-(3,5-Diamino-2-chloropyrazine-6-carbonyl)-3-(5-(4-hydroxyphenyl)pentyl)guanidine
CID 10430582
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[3-(4-hydroxyphenyl)propyl]-guanidine
CID 11703297
N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N''-[4-(2-hydroxyphenyl)butyl]-guanidine
CID 11574400
US20250115561, Example 34
CID 176509272
3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 10385924
4-(4-Hydroxyphenyl)butylamidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride
CID 11338956
5-(4-Hydroxyphenyl)pentylamidino-3,5-diamino-6-chloropyrazinecarboxamide hydrochloride
CID 11597114
3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 20760145
3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 20760146
N-(3,5-Diamino-6-chloropyrazine-2-carbonyl)-N'-[4-(4-{4-[2-(R)-hydroxy-2-(4-hydroxy-3-hydroxymethylphenyl)ethylamino]butyl}phenyl)butyl]guanidine
CID 25031171
N-{4-[4-(4-{Bis-[2-(R)hydroxy-2-(4-hydroxy-3-hydroxymethylphenyl)ethyl]amino}-butyl)phenyl]butyl}-N'-(3,5-diamino-6-chloropyrazine-2-carbonyl)guanidine
CID 25031172

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-oxopropyl)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-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 58100100) is 3,5-diamino-6-chloro-N-[N'-[4-[4-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxopropyl)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-oxopropyl)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-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is CC(=O)Cc1cc([C@@H](O)CC[C@H](C)CCCc2ccc(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-[(4R,7S)-7-hydroxy-7-[4-hydroxy-3-(2-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is JRPWEZXORGKSTB-IBVKSMDESA-N. The full InChI is InChI=1S/C33H44ClN7O4/c1-20(9-15-26(43)24-14-16-27(44)25(19-24)18-21(2)42)6-5-8-23-12-10-22(11-13-23)7-3-4-17-38-33(37)41-32(45)28-30(35)40-31(36)29(34)39-28/h10-14,16,19-20,26,43-44H,3-9,15,17-18H2,1-2H3,(H4,35,36,40)(H3,37,38,41,45)/t20-,26+/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-oxopropyl)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-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 638.21 g/mol, XLogP of 4.67, 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-oxopropyl)phenyl]-4-methylheptyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 58100100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).