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

C52H75ClN18O6 — CID 90024984

IUPAC3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCC[C@H](N)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c1ccccc1)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C52H75ClN18O6/c53-42-44(57)67-43(56)41(66-42)49(76)70-52(60)65-26-10-7-15-35-22-24-38(25-23-35)77-34-33-71(31-13-29-61-47(74)39(54)20-8-11-27-63-50(58)68-45(72)36-16-3-1-4-17-36)32-14-30-62-48(75)40(55)21-9-12-28-64-51(59)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,(H,61,74)(H,62,75)(H4,56,57,67)(H3,58,63,68,72)(H3,59,64,69,73)(H3,60,65,70,76)/t39-,40-/m0/s1
InChIKeyCGIHJZZKRRMIOH-ZAQUEYBZSA-N
MW1083.74 g/mol
LogP1.54
Rot. Bonds32

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

3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 90024984) has the molecular formula C52H75ClN18O6 and a molecular weight of 1083.74 g/mol. Its IUPAC name is 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID90024984
Molecular FormulaC52H75ClN18O6
Molecular Weight1083.74 g/mol
Exact Mass1082.58
IUPAC Name3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESN/C(=N\CCCC[C@H](N)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c1ccccc1)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C52H75ClN18O6/c53-42-44(57)67-43(56)41(66-42)49(76)70-52(60)65-26-10-7-15-35-22-24-38(25-23-35)77-34-33-71(31-13-29-61-47(74)39(54)20-8-11-27-63-50(58)68-45(72)36-16-3-1-4-17-36)32-14-30-62-48(75)40(55)21-9-12-28-64-51(59)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,(H,61,74)(H,62,75)(H4,56,57,67)(H3,58,63,68,72)(H3,59,64,69,73)(H3,60,65,70,76)/t39-,40-/m0/s1
InChIKeyCGIHJZZKRRMIOH-ZAQUEYBZSA-N
XLogP1.54
TPSA402.97 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.74
LogP ≤ 51.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 90024984) is 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is N/C(=N\CCCC[C@H](N)C(=O)NCCCN(CCCNC(=O)[C@@H](N)CCCC/N=C(\N)NC(=O)c1ccccc1)CCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is CGIHJZZKRRMIOH-ZAQUEYBZSA-N. The full InChI is InChI=1S/C52H75ClN18O6/c53-42-44(57)67-43(56)41(66-42)49(76)70-52(60)65-26-10-7-15-35-22-24-38(25-23-35)77-34-33-71(31-13-29-61-47(74)39(54)20-8-11-27-63-50(58)68-45(72)36-16-3-1-4-17-36)32-14-30-62-48(75)40(55)21-9-12-28-64-51(59)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,(H,61,74)(H,62,75)(H4,56,57,67)(H3,58,63,68,72)(H3,59,64,69,73)(H3,60,65,70,76)/t39-,40-/m0/s1.
What are the key properties of 3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 1083.74 g/mol, XLogP of 1.54, 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-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-6-[[amino(benzamido)methylidene]amino]hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 90024984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).