1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine

C27H36N3O6S- — CID 126506875

IUPAC1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
SMILESCOC(=O)c1ccc(CN(CC(c2ccccc2)N2CCC(NC(=O)OC(C)(C)C)CC2)S(=O)[O-])cc1
InChIInChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)24(21-8-6-5-7-9-21)19-30(37(33)34)18-20-10-12-22(13-11-20)25(31)35-4/h5-13,23-24H,14-19H2,1-4H3,(H,28,32)(H,33,34)/p-1
InChIKeyIOHWYKMCAMIUEJ-UHFFFAOYSA-M
MW530.67 g/mol
LogP3.80
Rot. Bonds9

About 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine

1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine (PubChem CID 126506875) has the molecular formula C27H36N3O6S- and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine.

Molecular Properties

Compound Name1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
PubChem CID126506875
Molecular FormulaC27H36N3O6S-
Molecular Weight530.67 g/mol
Exact Mass530.23
IUPAC Name1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine
SMILESCOC(=O)c1ccc(CN(CC(c2ccccc2)N2CCC(NC(=O)OC(C)(C)C)CC2)S(=O)[O-])cc1
InChIInChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)24(21-8-6-5-7-9-21)19-30(37(33)34)18-20-10-12-22(13-11-20)25(31)35-4/h5-13,23-24H,14-19H2,1-4H3,(H,28,32)(H,33,34)/p-1
InChIKeyIOHWYKMCAMIUEJ-UHFFFAOYSA-M
XLogP3.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 126541190
tert-butyl N-[1-[2-[[4-(2-aminoacetyl)phenyl]methyl-phenylsulfamoyl]ethyl]piperidin-4-yl]carbamate;methyl 4-[[N-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]ethylsulfonyl]anilino]methyl]benzoate
CID 160636729
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetic acid
CID 124704828
1-acetyl-4-[3-[(4-methoxycarbonylphenyl)methyl-sulfinoamino]-1-phenylpropyl]piperazine
CID 175127060
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
tert-butyl N-[1-[2-hydroxy-3-(N-methylanilino)propyl]piperidin-4-yl]carbamate
CID 130198895
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]piperidin-4-yl]carbamate
CID 166926233
methyl 4-[(6-hydroxy-1,3-benzodioxol-5-yl)-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methyl]benzoate
CID 164627098
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine?
The IUPAC name of 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine (CID 126506875) is 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine.
What is the SMILES notation for 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine?
The canonical SMILES for 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine is COC(=O)c1ccc(CN(CC(c2ccccc2)N2CCC(NC(=O)OC(C)(C)C)CC2)S(=O)[O-])cc1.
What is the InChIKey of 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine?
The InChIKey is IOHWYKMCAMIUEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N3O6S/c1-27(2,3)36-26(32)28-23-14-16-29(17-15-23)24(21-8-6-5-7-9-21)19-30(37(33)34)18-20-10-12-22(13-11-20)25(31)35-4/h5-13,23-24H,14-19H2,1-4H3,(H,28,32)(H,33,34)/p-1.
What are the key properties of 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine?
1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine has a molecular weight of 530.67 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxycarbonylphenyl)methyl-sulfinatoamino]-1-phenylethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine is sourced from PubChem (CID 126506875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).