CID 68616509

C33H54N3O5Si — CID 68616509

IUPAC—
SMILESCOCCCn1ccc2ccc(C(=O)N(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(O[Si](C)C)C(C)(C)C)C(C)C)cc21
InChIInChI=1S/C33H54N3O5Si/c1-23(2)36(30(37)25-14-13-24-15-17-34(28(24)19-25)16-12-18-39-9)21-26-20-35(31(38)40-33(6,7)8)22-27(26)29(32(3,4)5)41-42(10)11/h13-15,17,19,23,26-27,29H,12,16,18,20-22H2,1-11H3/t26-,27+,29?/m0/s1
InChIKeyPFUSRLPOHWULEI-ZDCXKQOISA-N
MW600.90 g/mol
LogP6.69
Rot. Bonds11

About CID 68616509

CID 68616509 (PubChem CID 68616509) has the molecular formula C33H54N3O5Si and a molecular weight of 600.90 g/mol.

Molecular Properties

Compound NameCID 68616509
PubChem CID68616509
Molecular FormulaC33H54N3O5Si
Molecular Weight600.90 g/mol
Exact Mass600.38
IUPAC Name—
SMILESCOCCCn1ccc2ccc(C(=O)N(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(O[Si](C)C)C(C)(C)C)C(C)C)cc21
InChIInChI=1S/C33H54N3O5Si/c1-23(2)36(30(37)25-14-13-24-15-17-34(28(24)19-25)16-12-18-39-9)21-26-20-35(31(38)40-33(6,7)8)22-27(26)29(32(3,4)5)41-42(10)11/h13-15,17,19,23,26-27,29H,12,16,18,20-22H2,1-11H3/t26-,27+,29?/m0/s1
InChIKeyPFUSRLPOHWULEI-ZDCXKQOISA-N
XLogP6.69
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.90
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 68642812
CID 68642812
tert-butyl (3S,4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 59272090
tert-butyl (3R,4S)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68713118
tert-butyl (4R)-3-hydroxy-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 59272060
tert-butyl 3-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]-4-(methylaminomethyl)pyrrolidine-1-carboxylate
CID 68616633
tert-butyl (3R,4R)-3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68618061
tert-butyl 3-[[cyclopropyl-[2-(4-methoxyphenyl)acetyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68618060
tert-butyl (3R,4R)-3-[cyclopropyl-[[methyl(phenyl)carbamoyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68615830
tert-butyl (3R,4R)-3-[[cyclopropyl-[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 68643075
tert-butyl (3S,4S)-3-[2-[benzyl(cyclopropyl)amino]-2-oxoethoxy]-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 91107465
2,2-dimethylpropyl (3S,4R)-3-formyl-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 143248742
tert-butyl (2R)-2-[cyclopropyl-[[5-fluoro-1-(3-methoxypropyl)indol-6-yl]methyl]carbamoyl]morpholine-4-carboxylate
CID 59494410

Frequently Asked Questions

What is the IUPAC name of CID 68616509?
The IUPAC name of CID 68616509 (CID 68616509) is not available.
What is the SMILES notation for CID 68616509?
The canonical SMILES for CID 68616509 is COCCCn1ccc2ccc(C(=O)N(C[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(O[Si](C)C)C(C)(C)C)C(C)C)cc21.
What is the InChIKey of CID 68616509?
The InChIKey is PFUSRLPOHWULEI-ZDCXKQOISA-N. The full InChI is InChI=1S/C33H54N3O5Si/c1-23(2)36(30(37)25-14-13-24-15-17-34(28(24)19-25)16-12-18-39-9)21-26-20-35(31(38)40-33(6,7)8)22-27(26)29(32(3,4)5)41-42(10)11/h13-15,17,19,23,26-27,29H,12,16,18,20-22H2,1-11H3/t26-,27+,29?/m0/s1.
What are the key properties of CID 68616509?
CID 68616509 has a molecular weight of 600.90 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68616509 is sourced from PubChem (CID 68616509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).