CID 68642812

C32H55N2O7Si — CID 68642812

IUPAC—
SMILESCOCCCOc1cc(C(=O)N(CC2CN(C(=O)OC(C)(C)C)CC2C(O[Si](C)C)C(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C32H55N2O7Si/c1-22(2)34(29(35)23-14-15-26(38-10)27(18-23)39-17-13-16-37-9)20-24-19-33(30(36)40-32(6,7)8)21-25(24)28(31(3,4)5)41-42(11)12/h14-15,18,22,24-25,28H,13,16-17,19-21H2,1-12H3
InChIKeySHMPIEYKJGABBO-UHFFFAOYSA-N
MW607.89 g/mol
LogP6.13
Rot. Bonds13

About CID 68642812

CID 68642812 (PubChem CID 68642812) has the molecular formula C32H55N2O7Si and a molecular weight of 607.89 g/mol.

Molecular Properties

Compound NameCID 68642812
PubChem CID68642812
Molecular FormulaC32H55N2O7Si
Molecular Weight607.89 g/mol
Exact Mass607.38
IUPAC Name—
SMILESCOCCCOc1cc(C(=O)N(CC2CN(C(=O)OC(C)(C)C)CC2C(O[Si](C)C)C(C)(C)C)C(C)C)ccc1OC
InChIInChI=1S/C32H55N2O7Si/c1-22(2)34(29(35)23-14-15-26(38-10)27(18-23)39-17-13-16-37-9)20-24-19-33(30(36)40-32(6,7)8)21-25(24)28(31(3,4)5)41-42(11)12/h14-15,18,22,24-25,28H,13,16-17,19-21H2,1-12H3
InChIKeySHMPIEYKJGABBO-UHFFFAOYSA-N
XLogP6.13
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.89
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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
CID 68616509
CID 68616509
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 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534

Frequently Asked Questions

What is the IUPAC name of CID 68642812?
The IUPAC name of CID 68642812 (CID 68642812) is not available.
What is the SMILES notation for CID 68642812?
The canonical SMILES for CID 68642812 is COCCCOc1cc(C(=O)N(CC2CN(C(=O)OC(C)(C)C)CC2C(O[Si](C)C)C(C)(C)C)C(C)C)ccc1OC.
What is the InChIKey of CID 68642812?
The InChIKey is SHMPIEYKJGABBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N2O7Si/c1-22(2)34(29(35)23-14-15-26(38-10)27(18-23)39-17-13-16-37-9)20-24-19-33(30(36)40-32(6,7)8)21-25(24)28(31(3,4)5)41-42(11)12/h14-15,18,22,24-25,28H,13,16-17,19-21H2,1-12H3.
What are the key properties of CID 68642812?
CID 68642812 has a molecular weight of 607.89 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68642812 is sourced from PubChem (CID 68642812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).