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

C46H64Cl2N16O10 — CID 86566744

IUPAC2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate
SMILESN/C(=N\CCCCc1ccc(OCCOCCOC(=O)NCCCCNC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C46H64Cl2N16O10/c47-35-39(51)61-37(49)33(59-35)41(65)63-43(53)55-17-3-1-7-29-9-13-31(14-10-29)71-25-21-69-23-27-73-45(67)57-19-5-6-20-58-46(68)74-28-24-70-22-26-72-32-15-11-30(12-16-32)8-2-4-18-56-44(54)64-42(66)34-38(50)62-40(52)36(48)60-34/h9-16H,1-8,17-28H2,(H,57,67)(H,58,68)(H4,49,51,61)(H4,50,52,62)(H3,53,55,63,65)(H3,54,56,64,66)
InChIKeyOGWIPNXGDUGSLF-UHFFFAOYSA-N
MW1072.03 g/mol
LogP2.76
Rot. Bonds31

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

2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate (PubChem CID 86566744) has the molecular formula C46H64Cl2N16O10 and a molecular weight of 1072.03 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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate.

Molecular Properties

Compound Name2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate
PubChem CID86566744
Molecular FormulaC46H64Cl2N16O10
Molecular Weight1072.03 g/mol
Exact Mass1070.44
IUPAC Name2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate
SMILESN/C(=N\CCCCc1ccc(OCCOCCOC(=O)NCCCCNC(=O)OCCOCCOc2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C46H64Cl2N16O10/c47-35-39(51)61-37(49)33(59-35)41(65)63-43(53)55-17-3-1-7-29-9-13-31(14-10-29)71-25-21-69-23-27-73-45(67)57-19-5-6-20-58-46(68)74-28-24-70-22-26-72-32-15-11-30(12-16-32)8-2-4-18-56-44(54)64-42(66)34-38(50)62-40(52)36(48)60-34/h9-16H,1-8,17-28H2,(H,57,67)(H,58,68)(H4,49,51,61)(H4,50,52,62)(H3,53,55,63,65)(H3,54,56,64,66)
InChIKeyOGWIPNXGDUGSLF-UHFFFAOYSA-N
XLogP2.76
TPSA404.18 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.03
LogP ≤ 52.76
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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate with MolForge

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Related Compounds

CID 10310524
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CID 11525704
CID 11562155
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CID 11604337
CID 11604337
CID 11656843
CID 11656843
CID 44548148
CID 44548148
CID 56951058
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CID 57402003
CID 57402003
CID 122186863
CID 122186863

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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate (CID 86566744) is 2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate is N/C(=N\CCCCc1ccc(OCCOCCOC(=O)NCCCCNC(=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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate?
The InChIKey is OGWIPNXGDUGSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64Cl2N16O10/c47-35-39(51)61-37(49)33(59-35)41(65)63-43(53)55-17-3-1-7-29-9-13-31(14-10-29)71-25-21-69-23-27-73-45(67)57-19-5-6-20-58-46(68)74-28-24-70-22-26-72-32-15-11-30(12-16-32)8-2-4-18-56-44(54)64-42(66)34-38(50)62-40(52)36(48)60-34/h9-16H,1-8,17-28H2,(H,57,67)(H,58,68)(H4,49,51,61)(H4,50,52,62)(H3,53,55,63,65)(H3,54,56,64,66).
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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate?
2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethyl N-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate has a molecular weight of 1072.03 g/mol, XLogP of 2.76, 31 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-[4-[2-[2-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenoxy]ethoxy]ethoxycarbonylamino]butyl]carbamate is sourced from PubChem (CID 86566744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).