3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

C38H65ClN16O4 — CID 140668790

IUPAC3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)c1nc(Cl)cnc1/C(N)=N/CCCCc1ccc(OCCN(CCCNC(=O)[C@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCN=C(N)N)cc1
InChIInChI=1S/C38H65ClN16O4/c39-30-25-53-31(32(54-30)34(43)56)33(42)48-16-4-1-9-26-12-14-27(15-13-26)59-24-23-55(21-7-19-49-35(57)28(40)10-2-5-17-51-37(44)45)22-8-20-50-36(58)29(41)11-3-6-18-52-38(46)47/h12-15,25,28-29H,1-11,16-24,40-41H2,(H2,42,48)(H2,43,56)(H,49,57)(H,50,58)(H4,44,45,51)(H4,46,47,52)/t28-,29+
InChIKeyJJJOBKFUVUCNRQ-ISILISOKSA-N
MW845.50 g/mol
LogP-0.81
Rot. Bonds31

About 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide

3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (PubChem CID 140668790) has the molecular formula C38H65ClN16O4 and a molecular weight of 845.50 g/mol. Its IUPAC name is 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
PubChem CID140668790
Molecular FormulaC38H65ClN16O4
Molecular Weight845.50 g/mol
Exact Mass844.51
IUPAC Name3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
SMILESNC(=O)c1nc(Cl)cnc1/C(N)=N/CCCCc1ccc(OCCN(CCCNC(=O)[C@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCN=C(N)N)cc1
InChIInChI=1S/C38H65ClN16O4/c39-30-25-53-31(32(54-30)34(43)56)33(42)48-16-4-1-9-26-12-14-27(15-13-26)59-24-23-55(21-7-19-49-35(57)28(40)10-2-5-17-51-37(44)45)22-8-20-50-36(58)29(41)11-3-6-18-52-38(46)47/h12-15,25,28-29H,1-11,16-24,40-41H2,(H2,42,48)(H2,43,56)(H,49,57)(H,50,58)(H4,44,45,51)(H4,46,47,52)/t28-,29+
InChIKeyJJJOBKFUVUCNRQ-ISILISOKSA-N
XLogP-0.81
TPSA358.76 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.50
LogP ≤ 5-0.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

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-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide with MolForge

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Related Compounds

3,5-diamino-N-[N'-[2-[4-[2-[3-[4-[3-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]propylcarbamoylamino]butylcarbamoylamino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 121478526
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
N,N'-bis[2-[2-[4-[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]phenoxy]ethyl-[2-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]ethyl]amino]ethyl]butanediamide
CID 121478474
3-[N'-[4-[6-[2-amino-3-[4-[3-(dimethylamino)propyl]anilino]-3-oxopropyl]naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 140644944
3-[N'-[4-[4-[4-[3-[2-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethylamino]-3-oxopropyl]phenyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 177101883
3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S)-2-amino-8-imino-10-oxo-10-phenyldecanoyl]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-[[(2S)-2,6-diaminohexanoyl]amino]-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;3-amino-N-[N'-[4-[4-[2-[bis[3-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloro-5-methylpyrazine-2-carboxamide;sulfane
CID 158836138
tert-butyl N-[(2S)-1-[3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl-[3-[[(2R)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]amino]propylamino]-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-1-oxohexan-2-yl]carbamate
CID 134214240
3-[N'-[4-[4-[2-[[(2S,3R)-2,3-dihydroxy-3-[(4R,5R)-5-hydroxy-2-methyl-1,3-dioxan-4-yl]propyl]-hexylamino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 140611447
(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxo-N-[3-[2-(4-pentylphenoxy)ethyl-[3-[[(2S,9S,16S)-2,9,16-trimethyl-8,15-dioxohenicosanoyl]amino]propyl]amino]propyl]henicosanamide
CID 159586590
(2S,9S)-N-[3-[3-[[(2S,9S)-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanoyl]amino]propyl-[2-(4-pentylphenoxy)ethyl]amino]propyl]-2,9-dimethyl-13-[[(2S)-2-methylheptanoyl]amino]-8-oxotridecanamide
CID 158658324
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(3S)-3,4-dihydroxybutyl]-[(3R)-3-hydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276310
tert-butyl N-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethyl]-N-[3-[[(2S)-6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propyl]carbamate
CID 121313410

Frequently Asked Questions

What is the IUPAC name of 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide (CID 140668790) is 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is NC(=O)c1nc(Cl)cnc1/C(N)=N/CCCCc1ccc(OCCN(CCCNC(=O)[C@H](N)CCCCN=C(N)N)CCCNC(=O)[C@@H](N)CCCCN=C(N)N)cc1.
What is the InChIKey of 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JJJOBKFUVUCNRQ-ISILISOKSA-N. The full InChI is InChI=1S/C38H65ClN16O4/c39-30-25-53-31(32(54-30)34(43)56)33(42)48-16-4-1-9-26-12-14-27(15-13-26)59-24-23-55(21-7-19-49-35(57)28(40)10-2-5-17-51-37(44)45)22-8-20-50-36(58)29(41)11-3-6-18-52-38(46)47/h12-15,25,28-29H,1-11,16-24,40-41H2,(H2,42,48)(H2,43,56)(H,49,57)(H,50,58)(H4,44,45,51)(H4,46,47,52)/t28-,29+.
What are the key properties of 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide?
3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide has a molecular weight of 845.50 g/mol, XLogP of -0.81, 31 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N'-[4-[4-[2-[3-[[(2S)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl-[3-[[(2R)-2-amino-6-(diaminomethylideneamino)hexanoyl]amino]propyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 140668790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).