3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide

C52H75ClN18O6 — CID 90024986

IUPAC3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
SMILES[H]/N=C(\N)N(CCCCc1ccc(OCCN(CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c2ccccc2)CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c2ccccc2)cc1)C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C52H75ClN18O6/c53-42-44(57)67-43(56)41(66-42)49(76)71(50(58)59)32-12-9-15-35-22-24-38(25-23-35)77-34-33-70(30-13-28-62-47(74)39(54)20-7-10-26-64-51(60)68-45(72)36-16-3-1-4-17-36)31-14-29-63-48(75)40(55)21-8-11-27-65-52(61)69-46(73)37-18-5-2-6-19-37/h1-6,16-19,22-25,39-40H,7-15,20-21,26-34,54-55H2,(H3,58,59)(H,62,74)(H,63,75)(H4,56,57,67)(H3,60,64,68,72)(H3,61,65,69,73)/t39-,40-/m0/s1
InChIKeyXQIZQAOLDZLISU-ZAQUEYBZSA-N
MW1083.74 g/mol
LogP1.83
Rot. Bonds32

About 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide (PubChem CID 90024986) has the molecular formula C52H75ClN18O6 and a molecular weight of 1083.74 g/mol. Its IUPAC name is 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
PubChem CID90024986
Molecular FormulaC52H75ClN18O6
Molecular Weight1083.74 g/mol
Exact Mass1082.58
IUPAC Name3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
SMILES[H]/N=C(\N)N(CCCCc1ccc(OCCN(CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c2ccccc2)CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c2ccccc2)cc1)C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C52H75ClN18O6/c53-42-44(57)67-43(56)41(66-42)49(76)71(50(58)59)32-12-9-15-35-22-24-38(25-23-35)77-34-33-70(30-13-28-62-47(74)39(54)20-7-10-26-64-51(60)68-45(72)36-16-3-1-4-17-36)31-14-29-63-48(75)40(55)21-8-11-27-65-52(61)69-46(73)37-18-5-2-6-19-37/h1-6,16-19,22-25,39-40H,7-15,20-21,26-34,54-55H2,(H3,58,59)(H,62,74)(H,63,75)(H4,56,57,67)(H3,60,64,68,72)(H3,61,65,69,73)/t39-,40-/m0/s1
InChIKeyXQIZQAOLDZLISU-ZAQUEYBZSA-N
XLogP1.83
TPSA405.67 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.74
LogP ≤ 51.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide with MolForge

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Related Compounds

{4-[2-(4-Benzyloxy-phenyl)-acetylamino]-butyl}-{2-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)-amino]-ethyl}-dimethyl-ammonium bromide
CID 57402003
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide chloride
CID 122186867
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium bromide
CID 57393283
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium bromide
CID 57398587
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium bromide
CID 57402027
3,5-diamino-6-chloro-N-[1-[3-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]propyl]-1-[3-(4-methoxyphenyl)propyl]piperidin-1-ium-3-yl]pyrazine-2-carboxamide chloride
CID 122186864
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-bis[3-(4-methoxyphenyl)propyl]-methylazanium
CID 44517589
[(2S)-1-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]pentan-2-yl]-[3-(4-methoxyphenyl)propyl]-dimethylazanium
CID 44548149
3-amino-6-chloro-5-[(3S)-3-ethyl-4-[1-[[4-(4-fluorophenoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide
CID 11997998
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-tris[3-(4-methoxyphenyl)propyl]azanium
CID 44547403
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[3-(4-phenylmethoxyphenyl)propanoylamino]butyl]azanium
CID 57393284
2-[(3,5-Diamino-6-chloropyrazine-2-carbonyl)amino]ethyl-dimethyl-[4-[[2-(4-phenylmethoxyphenyl)acetyl]amino]butyl]azanium
CID 57402004

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide (CID 90024986) is 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide is [H]/N=C(\N)N(CCCCc1ccc(OCCN(CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c2ccccc2)CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c2ccccc2)cc1)C(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide?
The InChIKey is XQIZQAOLDZLISU-ZAQUEYBZSA-N. The full InChI is InChI=1S/C52H75ClN18O6/c53-42-44(57)67-43(56)41(66-42)49(76)71(50(58)59)32-12-9-15-35-22-24-38(25-23-35)77-34-33-70(30-13-28-62-47(74)39(54)20-7-10-26-64-51(60)68-45(72)36-16-3-1-4-17-36)31-14-29-63-48(75)40(55)21-8-11-27-65-52(61)69-46(73)37-18-5-2-6-19-37/h1-6,16-19,22-25,39-40H,7-15,20-21,26-34,54-55H2,(H3,58,59)(H,62,74)(H,63,75)(H4,56,57,67)(H3,60,64,68,72)(H3,61,65,69,73)/t39-,40-/m0/s1.
What are the key properties of 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide has a molecular weight of 1083.74 g/mol, XLogP of 1.83, 32 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90024986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).