2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate

C48H68Cl2N16O10 — CID 121385483

IUPAC2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
SMILESN/C(=N\CCCCc1ccc(OCCOCCOC(=O)NCCCCCCNC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C48H68Cl2N16O10/c49-37-41(53)63-39(51)35(61-37)43(67)65-45(55)57-19-7-3-9-31-11-15-33(16-12-31)73-27-23-71-25-29-75-47(69)59-21-5-1-2-6-22-60-48(70)76-30-26-72-24-28-74-34-17-13-32(14-18-34)10-4-8-20-58-46(56)66-44(68)36-40(52)64-42(54)38(50)62-36/h11-18H,1-10,19-30H2,(H,59,69)(H,60,70)(H4,51,53,63)(H4,52,54,64)(H3,55,57,65,67)(H3,56,58,66,68)
InChIKeyHGASEKAKKUEQEK-UHFFFAOYSA-N
MW1100.08 g/mol
LogP3.54
Rot. Bonds33

About 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate

2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate (PubChem CID 121385483) has the molecular formula C48H68Cl2N16O10 and a molecular weight of 1100.08 g/mol. Its IUPAC name is 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
PubChem CID121385483
Molecular FormulaC48H68Cl2N16O10
Molecular Weight1100.08 g/mol
Exact Mass1098.47
IUPAC Name2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate
SMILESN/C(=N\CCCCc1ccc(OCCOCCOC(=O)NCCCCCCNC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C48H68Cl2N16O10/c49-37-41(53)63-39(51)35(61-37)43(67)65-45(55)57-19-7-3-9-31-11-15-33(16-12-31)73-27-23-71-25-29-75-47(69)59-21-5-1-2-6-22-60-48(70)76-30-26-72-24-28-74-34-17-13-32(14-18-34)10-4-8-20-58-46(56)66-44(68)36-40(52)64-42(54)38(50)62-36/h11-18H,1-10,19-30H2,(H,59,69)(H,60,70)(H4,51,53,63)(H4,52,54,64)(H3,55,57,65,67)(H3,56,58,66,68)
InChIKeyHGASEKAKKUEQEK-UHFFFAOYSA-N
XLogP3.54
TPSA404.18 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.08
LogP ≤ 53.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

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 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate with MolForge

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Related Compounds

3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid
CID 87145424
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-[2-[[4-(ethylcarbamoylamino)cyclohexyl]carbamoylamino]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 121385581
3,5-diamino-6-chloro-N-[N'-[4-[4-(5-methylhex-5-enoxy)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750586
dimethyl 3-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethylamino]pentanedioate
CID 15940217
2-[(2-methylpropan-2-yl)oxyamino]ethyl 2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]acetate
CID 25026945
1-[2-[2-[2-[4-(4-aminobutyl)phenoxy]ethoxy]ethoxy]ethyl]-3-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethyl]urea;tert-butyl N-[N-(3,5-diamino-6-chloropyrazine-2-carbonyl)-N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]carbamate;tert-butyl N-[4-[4-[2-[2-[2-[2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamate;3,5-diamino-N-[N'-[4-[4-[2-[2-[2-[2-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxy]ethylcarbamoylamino]ethoxy]ethoxy]ethoxy]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;2-[2-[2-(4-pentylphenoxy)ethoxy]ethoxy]ethanamine
CID 160802926
methyl 2-amino-4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]butanoate
CID 11598404
(2S)-3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]-2-hydroxypropanoic acid
CID 24752893
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-(dimethylsulfamoyl)propoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 11627851
propan-2-yl 3-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]propanoate
CID 89288719

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate?
The IUPAC name of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate (CID 121385483) is 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate?
The canonical SMILES for 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate is N/C(=N\CCCCc1ccc(OCCOCCOC(=O)NCCCCCCNC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate?
The InChIKey is HGASEKAKKUEQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68Cl2N16O10/c49-37-41(53)63-39(51)35(61-37)43(67)65-45(55)57-19-7-3-9-31-11-15-33(16-12-31)73-27-23-71-25-29-75-47(69)59-21-5-1-2-6-22-60-48(70)76-30-26-72-24-28-74-34-17-13-32(14-18-34)10-4-8-20-58-46(56)66-44(68)36-40(52)64-42(54)38(50)62-36/h11-18H,1-10,19-30H2,(H,59,69)(H,60,70)(H4,51,53,63)(H4,52,54,64)(H3,55,57,65,67)(H3,56,58,66,68).
What are the key properties of 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate?
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate has a molecular weight of 1100.08 g/mol, XLogP of 3.54, 33 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[6-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 121385483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).