tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate

C27H39N5O6S2 — CID 173284711

IUPACtert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)N=C(N)N2CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)c3nccs3)C2)c(C)c1C
InChIInChI=1S/C27H39N5O6S2/c1-16-13-21(37-7)17(2)18(3)23(16)40(35,36)31-25(28)32-11-8-9-19(15-32)14-20(22(33)24-29-10-12-39-24)30-26(34)38-27(4,5)6/h10,12-13,19-20H,8-9,11,14-15H2,1-7H3,(H2,28,31)(H,30,34)/t19-,20-/m0/s1
InChIKeyUJGGFBWPSWKWBV-PMACEKPBSA-N
MW593.77 g/mol
LogP3.96
Rot. Bonds8

About tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate

tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate (PubChem CID 173284711) has the molecular formula C27H39N5O6S2 and a molecular weight of 593.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
PubChem CID173284711
Molecular FormulaC27H39N5O6S2
Molecular Weight593.77 g/mol
Exact Mass593.23
IUPAC Nametert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
SMILESCOc1cc(C)c(S(=O)(=O)N=C(N)N2CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)c3nccs3)C2)c(C)c1C
InChIInChI=1S/C27H39N5O6S2/c1-16-13-21(37-7)17(2)18(3)23(16)40(35,36)31-25(28)32-11-8-9-19(15-32)14-20(22(33)24-29-10-12-39-24)30-26(34)38-27(4,5)6/h10,12-13,19-20H,8-9,11,14-15H2,1-7H3,(H2,28,31)(H,30,34)/t19-,20-/m0/s1
InChIKeyUJGGFBWPSWKWBV-PMACEKPBSA-N
XLogP3.96
TPSA153.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.77
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylpiperidine-1-carboximidamide
CID 10958727
methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate
CID 10260071
tert-butyl N-[(2S)-1-oxo-3-[2-(prop-1-en-2-ylamino)cyclohexyl]-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate
CID 54201221
tert-butyl N-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamate
CID 165471034
2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine
CID 15908136
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 155566656
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11767901
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 11061620
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 10930666
(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 154944786
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethoxy]methyl]piperidine-1-carboxylate
CID 97175883
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate (CID 173284711) is tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate is COc1cc(C)c(S(=O)(=O)N=C(N)N2CCC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)c3nccs3)C2)c(C)c1C.
What is the InChIKey of tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
The InChIKey is UJGGFBWPSWKWBV-PMACEKPBSA-N. The full InChI is InChI=1S/C27H39N5O6S2/c1-16-13-21(37-7)17(2)18(3)23(16)40(35,36)31-25(28)32-11-8-9-19(15-32)14-20(22(33)24-29-10-12-39-24)30-26(34)38-27(4,5)6/h10,12-13,19-20H,8-9,11,14-15H2,1-7H3,(H2,28,31)(H,30,34)/t19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate has a molecular weight of 593.77 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(3S)-1-[N'-(4-methoxy-2,3,6-trimethylphenyl)sulfonylcarbamimidoyl]piperidin-3-yl]-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 173284711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).