tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate

C32H48N4O8S2 — CID 89328171

IUPACtert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCCCCOC(=O)[C@@H](NC(=O)CNC(=O)C(O)C(CCC)NC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)SCCS2)c1ccccc1
InChIInChI=1S/C32H48N4O8S2/c1-6-8-15-43-29(41)25(21-13-10-9-11-14-21)35-24(37)19-33-28(40)26(38)22(12-7-2)34-27(39)23-18-32(45-16-17-46-32)20-36(23)30(42)44-31(3,4)5/h9-11,13-14,22-23,25-26,38H,6-8,12,15-20H2,1-5H3,(H,33,40)(H,34,39)(H,35,37)/t22?,23-,25-,26?/m0/s1
InChIKeySBWQKMOTMZNSGT-FYSACMIMSA-N
MW680.89 g/mol
LogP3.13
Rot. Bonds14

About tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate

tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate (PubChem CID 89328171) has the molecular formula C32H48N4O8S2 and a molecular weight of 680.89 g/mol. Its IUPAC name is tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
PubChem CID89328171
Molecular FormulaC32H48N4O8S2
Molecular Weight680.89 g/mol
Exact Mass680.29
IUPAC Nametert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
SMILESCCCCOC(=O)[C@@H](NC(=O)CNC(=O)C(O)C(CCC)NC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)SCCS2)c1ccccc1
InChIInChI=1S/C32H48N4O8S2/c1-6-8-15-43-29(41)25(21-13-10-9-11-14-21)35-24(37)19-33-28(40)26(38)22(12-7-2)34-27(39)23-18-32(45-16-17-46-32)20-36(23)30(42)44-31(3,4)5/h9-11,13-14,22-23,25-26,38H,6-8,12,15-20H2,1-5H3,(H,33,40)(H,34,39)(H,35,37)/t22?,23-,25-,26?/m0/s1
InChIKeySBWQKMOTMZNSGT-FYSACMIMSA-N
XLogP3.13
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.89
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-[[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 23521152
(8S)-7-ethyl-N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 58604847
1-hydroperoxybenzotriazole;N-[2-hydroxy-1-oxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 91149969
tert-butyl 2-[[2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 20752683
tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)butanoyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxoheptanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58606373
N-[2-hydroxy-1-oxo-1-[[2-oxo-2-(3-oxobutan-2-ylamino)ethyl]amino]hexan-3-yl]-7-methyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 21017148
tert-butyl 3-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 68550709
(8S)-7-(2-amino-2-cyclohexylacetyl)-N-[1-(ethylamino)-2-hydroxy-1-oxohexan-3-yl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 59992798
tert-butyl 2-[[2-[[3-[[2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605742
tert-butyl 2-[[2-[[2-hydroxy-3-[[1-[2-(4-methylhex-5-enoylamino)acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-2-phenylacetate;(3Z)-3-ethylidenehept-1-ene;methylcyclohexane;propan-1-ol
CID 142091148
[(3S)-1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamic acid
CID 68554414
tert-butyl 2-[[2-[[3-[[(3S)-2-[(2S)-2-[(4-acetamidophenyl)sulfonylamino]-2-cyclohexylacetyl]-6,10-dithia-2-azaspiro[4.5]decane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58606191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate (CID 89328171) is tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate is CCCCOC(=O)[C@@H](NC(=O)CNC(=O)C(O)C(CCC)NC(=O)[C@@H]1CC2(CN1C(=O)OC(C)(C)C)SCCS2)c1ccccc1.
What is the InChIKey of tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
The InChIKey is SBWQKMOTMZNSGT-FYSACMIMSA-N. The full InChI is InChI=1S/C32H48N4O8S2/c1-6-8-15-43-29(41)25(21-13-10-9-11-14-21)35-24(37)19-33-28(40)26(38)22(12-7-2)34-27(39)23-18-32(45-16-17-46-32)20-36(23)30(42)44-31(3,4)5/h9-11,13-14,22-23,25-26,38H,6-8,12,15-20H2,1-5H3,(H,33,40)(H,34,39)(H,35,37)/t22?,23-,25-,26?/m0/s1.
What are the key properties of tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate?
tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate has a molecular weight of 680.89 g/mol, XLogP of 3.13, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8S)-8-[[1-[[2-[[(1S)-2-butoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 89328171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).