1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate

C35H49N5O8 — CID 163930723

IUPAC1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate
SMILESCCC1(C(C)CCOC(=O)c2c(N)c(C)cc(N)c2OC(=O)C(=O)Oc2c(N)cc(N)c(N)c2C(=O)OCCC(C)C2(CC)CC2)CC1
InChIInChI=1S/C35H49N5O8/c1-6-34(10-11-34)19(4)8-14-45-30(41)24-26(39)18(3)16-22(37)28(24)47-32(43)33(44)48-29-23(38)17-21(36)27(40)25(29)31(42)46-15-9-20(5)35(7-2)12-13-35/h16-17,19-20H,6-15,36-40H2,1-5H3
InChIKeyRILMQFAKNMANNM-UHFFFAOYSA-N
MW667.80 g/mol
LogP5.16
Rot. Bonds14

About 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate

1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate (PubChem CID 163930723) has the molecular formula C35H49N5O8 and a molecular weight of 667.80 g/mol. Its IUPAC name is 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate.

Molecular Properties

Compound Name1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate
PubChem CID163930723
Molecular FormulaC35H49N5O8
Molecular Weight667.80 g/mol
Exact Mass667.36
IUPAC Name1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate
SMILESCCC1(C(C)CCOC(=O)c2c(N)c(C)cc(N)c2OC(=O)C(=O)Oc2c(N)cc(N)c(N)c2C(=O)OCCC(C)C2(CC)CC2)CC1
InChIInChI=1S/C35H49N5O8/c1-6-34(10-11-34)19(4)8-14-45-30(41)24-26(39)18(3)16-22(37)28(24)47-32(43)33(44)48-29-23(38)17-21(36)27(40)25(29)31(42)46-15-9-20(5)35(7-2)12-13-35/h16-17,19-20H,6-15,36-40H2,1-5H3
InChIKeyRILMQFAKNMANNM-UHFFFAOYSA-N
XLogP5.16
TPSA235.30 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.80
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate 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-(1-ethylcyclopropyl)butyl 2,3,5-trichlorobenzoate
CID 141304125
bis[3,4,6-trichloro-2-[3-(1-methylcyclobutyl)butoxycarbonyl]phenyl] oxalate
CID 88957960
bis[3,4,6-trimethyl-2-(4-methylnonoxycarbonyl)phenyl] oxalate
CID 163654463
bis[3,4,6-trichloro-2-(4-ethyl-3-methylhexoxy)carbonylphenyl] oxalate
CID 87272971
bis[3,4,6-trichloro-2-(3,4-dimethylheptoxycarbonyl)phenyl] oxalate
CID 87272775
bis[2-[3-(2-ethylcyclobutyl)propoxycarbonyl]-3,4,6-trimethylphenyl] oxalate
CID 163511296
bis[3,4,6-trichloro-2-(3-ethyl-5-methylhexoxy)carbonylphenyl] oxalate
CID 87273304
bis[3,4,6-trichloro-2-[(1-ethyl-2,2-dimethylcyclobutyl)methoxycarbonyl]phenyl] oxalate
CID 87273303
bis[3,4,6-trichloro-2-(3,7-dimethyloctoxycarbonyl)phenyl] oxalate
CID 87273550
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
bis[3,4,6-trichloro-2-(5-cyclopropyl-4-methylpentoxy)carbonylphenyl] oxalate
CID 87273272
bis[3,4,6-trichloro-2-(5-methylhexoxycarbonyl)phenyl] oxalate
CID 86342321

Frequently Asked Questions

What is the IUPAC name of 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate?
The IUPAC name of 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate (CID 163930723) is 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate.
What is the SMILES notation for 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate?
The canonical SMILES for 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate is CCC1(C(C)CCOC(=O)c2c(N)c(C)cc(N)c2OC(=O)C(=O)Oc2c(N)cc(N)c(N)c2C(=O)OCCC(C)C2(CC)CC2)CC1.
What is the InChIKey of 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate?
The InChIKey is RILMQFAKNMANNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N5O8/c1-6-34(10-11-34)19(4)8-14-45-30(41)24-26(39)18(3)16-22(37)28(24)47-32(43)33(44)48-29-23(38)17-21(36)27(40)25(29)31(42)46-15-9-20(5)35(7-2)12-13-35/h16-17,19-20H,6-15,36-40H2,1-5H3.
What are the key properties of 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate?
1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate has a molecular weight of 667.80 g/mol, XLogP of 5.16, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3,6-diamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]-4-methylphenyl] 2-O-[3,4,6-triamino-2-[3-(1-ethylcyclopropyl)butoxycarbonyl]phenyl] oxalate is sourced from PubChem (CID 163930723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).