3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

C53H94ClN19O6 — CID 158759360

IUPAC3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)cc2)nc1Cl
InChIInChI=1S/C53H94ClN19O6/c1-36-46(54)71-45(47(59)70-36)50(78)72-53(64)69-29-11-8-16-37-23-25-38(26-24-37)79-35-34-73(32-14-30-65-48(76)41(57)19-4-2-6-21-43(74)39(55)17-9-12-27-67-51(60)61)33-15-31-66-49(77)42(58)20-5-3-7-22-44(75)40(56)18-10-13-28-68-52(62)63/h23-26,39-42H,2-22,27-35,55-58H2,1H3,(H2,59,70)(H,65,76)(H,66,77)(H4,60,61,67)(H4,62,63,68)(H3,64,69,72,78)/t39-,40-,41-,42-/m0/s1
InChIKeyMRXWQYMHCWEEPG-IWWWZYECSA-N
MW1128.91 g/mol
LogP1.02
Rot. Bonds44

About 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide

3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (PubChem CID 158759360) has the molecular formula C53H94ClN19O6 and a molecular weight of 1128.91 g/mol. Its IUPAC name is 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
PubChem CID158759360
Molecular FormulaC53H94ClN19O6
Molecular Weight1128.91 g/mol
Exact Mass1127.73
IUPAC Name3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide
SMILESCc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)cc2)nc1Cl
InChIInChI=1S/C53H94ClN19O6/c1-36-46(54)71-45(47(59)70-36)50(78)72-53(64)69-29-11-8-16-37-23-25-38(26-24-37)79-35-34-73(32-14-30-65-48(76)41(57)19-4-2-6-21-43(74)39(55)17-9-12-27-67-51(60)61)33-15-31-66-49(77)42(58)20-5-3-7-22-44(75)40(56)18-10-13-28-68-52(62)63/h23-26,39-42H,2-22,27-35,55-58H2,1H3,(H2,59,70)(H,65,76)(H,66,77)(H4,60,61,67)(H4,62,63,68)(H3,64,69,72,78)/t39-,40-,41-,42-/m0/s1
InChIKeyMRXWQYMHCWEEPG-IWWWZYECSA-N
XLogP1.02
TPSA456.97 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds44
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.91
LogP ≤ 51.02
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

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-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide (CID 158759360) is 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is Cc1nc(N)c(C(=O)N/C(N)=N/CCCCc2ccc(OCCN(CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCCC(=O)[C@@H](N)CCCCN=C(N)N)cc2)nc1Cl.
What is the InChIKey of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
The InChIKey is MRXWQYMHCWEEPG-IWWWZYECSA-N. The full InChI is InChI=1S/C53H94ClN19O6/c1-36-46(54)71-45(47(59)70-36)50(78)72-53(64)69-29-11-8-16-37-23-25-38(26-24-37)79-35-34-73(32-14-30-65-48(76)41(57)19-4-2-6-21-43(74)39(55)17-9-12-27-67-51(60)61)33-15-31-66-49(77)42(58)20-5-3-7-22-44(75)40(56)18-10-13-28-68-52(62)63/h23-26,39-42H,2-22,27-35,55-58H2,1H3,(H2,59,70)(H,65,76)(H,66,77)(H4,60,61,67)(H4,62,63,68)(H3,64,69,72,78)/t39-,40-,41-,42-/m0/s1.
What are the key properties of 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide?
3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide has a molecular weight of 1128.91 g/mol, XLogP of 1.02, 44 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9-diamino-13-(diaminomethylideneamino)-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 158759360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).