O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate

C26H33N5O5S2 — CID 123740732

IUPACO-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate
SMILESCC(CC(OC(=S)n1ccnc1)C(Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N5O5S2/c1-18(29-24(33)36-26(2,3)4)12-22(35-25(37)31-11-10-27-16-31)21(13-19-8-6-5-7-9-19)30-23(32)34-15-20-14-28-17-38-20/h5-11,14,16-18,21-22H,12-13,15H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyMXHGMRFDBXJSHF-UHFFFAOYSA-N
MW559.71 g/mol
LogP4.70
Rot. Bonds10

About O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate

O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate (PubChem CID 123740732) has the molecular formula C26H33N5O5S2 and a molecular weight of 559.71 g/mol. Its IUPAC name is O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate.

Molecular Properties

Compound NameO-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate
PubChem CID123740732
Molecular FormulaC26H33N5O5S2
Molecular Weight559.71 g/mol
Exact Mass559.19
IUPAC NameO-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate
SMILESCC(CC(OC(=S)n1ccnc1)C(Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H33N5O5S2/c1-18(29-24(33)36-26(2,3)4)12-22(35-25(37)31-11-10-27-16-31)21(13-19-8-6-5-7-9-19)30-23(32)34-15-20-14-28-17-38-20/h5-11,14,16-18,21-22H,12-13,15H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyMXHGMRFDBXJSHF-UHFFFAOYSA-N
XLogP4.70
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]carbamate
CID 140557693
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
tert-butyl N-[1-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-4-morpholin-4-yl-1-oxobutan-2-yl]carbamate
CID 76528530
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
1,3-thiazol-5-ylmethyl N-[3-hydroxy-5-(methanesulfonamido)-1,6-diphenylhexan-2-yl]carbamate
CID 25096501
tert-butyl N-[(2R,3R)-3-hydroxy-4-imidazol-1-yl-1-phenylbutan-2-yl]carbamate
CID 66703721
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469

Frequently Asked Questions

What is the IUPAC name of O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate?
The IUPAC name of O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate (CID 123740732) is O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate.
What is the SMILES notation for O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate?
The canonical SMILES for O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate is CC(CC(OC(=S)n1ccnc1)C(Cc1ccccc1)NC(=O)OCc1cncs1)NC(=O)OC(C)(C)C.
What is the InChIKey of O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate?
The InChIKey is MXHGMRFDBXJSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5S2/c1-18(29-24(33)36-26(2,3)4)12-22(35-25(37)31-11-10-27-16-31)21(13-19-8-6-5-7-9-19)30-23(32)34-15-20-14-28-17-38-20/h5-11,14,16-18,21-22H,12-13,15H2,1-4H3,(H,29,33)(H,30,32).
What are the key properties of O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate?
O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate has a molecular weight of 559.71 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl] imidazole-1-carbothioate is sourced from PubChem (CID 123740732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).