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

C58H92Cl2N28O8 — CID 121478474

IUPACN,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
SMILESNC(N)=NCCCC[C@@H](N)C(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)[C@H](N)CCCCN=C(N)N)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C58H92Cl2N28O8/c59-45-49(65)83-47(63)43(81-45)53(93)85-57(71)79-21-17-35-7-11-37(12-8-35)95-33-31-87(29-25-75-51(91)39(61)5-1-3-19-77-55(67)68)27-23-73-41(89)15-16-42(90)74-24-28-88(30-26-76-52(92)40(62)6-2-4-20-78-56(69)70)32-34-96-38-13-9-36(10-14-38)18-22-80-58(72)86-54(94)44-48(64)84-50(66)46(60)82-44/h7-14,39-40H,1-6,15-34,61-62H2,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H4,63,65,83)(H4,64,66,84)(H4,67,68,77)(H4,69,70,78)(H3,71,79,85,93)(H3,72,80,86,94)/t39-,40-/m1/s1
InChIKeyXZICPUFIGDDVQN-XRSDMRJBSA-N
MW1380.47 g/mol
LogP-3.67
Rot. Bonds43

About 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

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 (PubChem CID 121478474) has the molecular formula C58H92Cl2N28O8 and a molecular weight of 1380.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID121478474
Molecular FormulaC58H92Cl2N28O8
Molecular Weight1380.47 g/mol
Exact Mass1378.70
IUPAC NameN,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
SMILESNC(N)=NCCCC[C@@H](N)C(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)[C@H](N)CCCCN=C(N)N)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C58H92Cl2N28O8/c59-45-49(65)83-47(63)43(81-45)53(93)85-57(71)79-21-17-35-7-11-37(12-8-35)95-33-31-87(29-25-75-51(91)39(61)5-1-3-19-77-55(67)68)27-23-73-41(89)15-16-42(90)74-24-28-88(30-26-76-52(92)40(62)6-2-4-20-78-56(69)70)32-34-96-38-13-9-36(10-14-38)18-22-80-58(72)86-54(94)44-48(64)84-50(66)46(60)82-44/h7-14,39-40H,1-6,15-34,61-62H2,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H4,63,65,83)(H4,64,66,84)(H4,67,68,77)(H4,69,70,78)(H3,71,79,85,93)(H3,72,80,86,94)/t39-,40-/m1/s1
InChIKeyXZICPUFIGDDVQN-XRSDMRJBSA-N
XLogP-3.67
TPSA612.78 Ų
H-Bond Donors18
H-Bond Acceptors24
Rotatable Bonds43
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001380.47
LogP ≤ 5-3.67
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1024

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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
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
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S)-2,3,4-trihydroxybutyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 87372585
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 10175639
2,7-diamino-N,N'-bis[2-[2-[2-[4-[[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]methyl]phenoxy]ethoxy]ethoxy]ethyl]octanediamide
CID 145118031
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
3,5-diamino-N-[N'-[4-[4-[2-[bis[(2S,3R,4R)-2,3,4,5-tetrahydroxypentyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 169427515
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[[(2S)-6-(diaminomethylideneamino)-2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]hexanoyl]amino]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 130423078
3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750586

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(N)=NCCCC[C@@H](N)C(=O)NCCN(CCNC(=O)CCC(=O)NCCN(CCNC(=O)[C@H](N)CCCCN=C(N)N)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1)CCOc1ccc(CC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 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?
The InChIKey is XZICPUFIGDDVQN-XRSDMRJBSA-N. The full InChI is InChI=1S/C58H92Cl2N28O8/c59-45-49(65)83-47(63)43(81-45)53(93)85-57(71)79-21-17-35-7-11-37(12-8-35)95-33-31-87(29-25-75-51(91)39(61)5-1-3-19-77-55(67)68)27-23-73-41(89)15-16-42(90)74-24-28-88(30-26-76-52(92)40(62)6-2-4-20-78-56(69)70)32-34-96-38-13-9-36(10-14-38)18-22-80-58(72)86-54(94)44-48(64)84-50(66)46(60)82-44/h7-14,39-40H,1-6,15-34,61-62H2,(H,73,89)(H,74,90)(H,75,91)(H,76,92)(H4,63,65,83)(H4,64,66,84)(H4,67,68,77)(H4,69,70,78)(H3,71,79,85,93)(H3,72,80,86,94)/t39-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1380.47 g/mol, XLogP of -3.67, 43 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121478474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).