tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate

C27H37N3O4S — CID 58783511

IUPACtert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C27H37N3O4S/c1-27(2,3)34-26(32)30-23(19-35-18-20-10-6-4-7-11-20)25(31)29-17-21-14-15-24(28-16-21)33-22-12-8-5-9-13-22/h5,8-9,12-16,20,23H,4,6-7,10-11,17-19H2,1-3H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeyQUUHDOMIUKEAJN-QHCPKHFHSA-N
MW499.68 g/mol
LogP5.70
Rot. Bonds10

About tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate

tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate (PubChem CID 58783511) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
PubChem CID58783511
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Nametert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C27H37N3O4S/c1-27(2,3)34-26(32)30-23(19-35-18-20-10-6-4-7-11-20)25(31)29-17-21-14-15-24(28-16-21)33-22-12-8-5-9-13-22/h5,8-9,12-16,20,23H,4,6-7,10-11,17-19H2,1-3H3,(H,29,31)(H,30,32)/t23-/m0/s1
InChIKeyQUUHDOMIUKEAJN-QHCPKHFHSA-N
XLogP5.70
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)amino]propan-2-yl]carbamate
CID 58783521
tert-butyl N-[1-[(1-benzylpiperidin-4-yl)methylamino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamate
CID 18173426
(2R)-N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(4-phenoxyphenyl)methylamino]propan-2-yl]-2-[2-(oxan-2-yloxy)ethylamino]-3-sulfanylpropanamide
CID 89242105
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxycyclohexyl)methylamino]-1-oxopropan-2-yl]carbamate
CID 58783503
tert-butyl N-[2-[[1-[(1-benzylpiperidin-4-yl)amino]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 138654501
tert-butyl (4R)-4-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 54205240
2-acetamido-3-(cyclopentylmethylsulfanyl)-N-[(4-methylphenyl)methyl]propanamide
CID 23543157
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
tert-butyl 3-[[(2R)-3-(cyclohexylmethylsulfanyl)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]thiomorpholine-4-carboxylate
CID 21076685
tert-butyl N-[(2R)-1-[(4-methoxyphenyl)methylamino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]carbamate
CID 54207675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate (CID 58783511) is tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)nc1.
What is the InChIKey of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate?
The InChIKey is QUUHDOMIUKEAJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-27(2,3)34-26(32)30-23(19-35-18-20-10-6-4-7-11-20)25(31)29-17-21-14-15-24(28-16-21)33-22-12-8-5-9-13-22/h5,8-9,12-16,20,23H,4,6-7,10-11,17-19H2,1-3H3,(H,29,31)(H,30,32)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate has a molecular weight of 499.68 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(cyclohexylmethylsulfanyl)-1-oxo-1-[(6-phenoxy-3-pyridinyl)methylamino]propan-2-yl]carbamate is sourced from PubChem (CID 58783511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).