tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

C32H50F2N4O8 — CID 58263197

IUPACtert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
SMILESC=CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H50F2N4O8/c1-8-9-11-21(25(40)27(42)35-18-15-23(39)45-30(2,3)4)36-26(41)22-12-10-19-38(22)28(43)24(37-29(44)46-31(5,6)7)20-13-16-32(33,34)17-14-20/h8,20-22,24H,1,9-19H2,2-7H3,(H,35,42)(H,36,41)(H,37,44)/t21?,22?,24-/m0/s1
InChIKeyHAXWQQKMQBWRDA-IWAAJCSBSA-N
MW656.77 g/mol
LogP3.56
Rot. Bonds13

About tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (PubChem CID 58263197) has the molecular formula C32H50F2N4O8 and a molecular weight of 656.77 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
PubChem CID58263197
Molecular FormulaC32H50F2N4O8
Molecular Weight656.77 g/mol
Exact Mass656.36
IUPAC Nametert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
SMILESC=CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C32H50F2N4O8/c1-8-9-11-21(25(40)27(42)35-18-15-23(39)45-30(2,3)4)36-26(41)22-12-10-19-38(22)28(43)24(37-29(44)46-31(5,6)7)20-13-16-32(33,34)17-14-20/h8,20-22,24H,1,9-19H2,2-7H3,(H,35,42)(H,36,41)(H,37,44)/t21?,22?,24-/m0/s1
InChIKeyHAXWQQKMQBWRDA-IWAAJCSBSA-N
XLogP3.56
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.77
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate;propane
CID 160600218
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
CID 159750283
tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
CID 58262818
2-methylbutan-2-yl 3-[[3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58604870
acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
CID 142268365
tert-butyl N-[(2S)-1-[(2S)-2-[[1-[(3-anilino-3-oxopropyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 160874951
tert-butyl N-[(1S)-1-cyclopentyl-2-[(2S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58263176
tert-butyl 3-[[3-[[3-[2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017671
tert-butyl N-[2-[4-[[1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 21017384
tert-butyl 3-[[3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 59115488
tert-butyl 3-[[3-[[3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017349
ethyl 4-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]butanoate
CID 58705598

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (CID 58263197) is tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is C=CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C(=O)C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?
The InChIKey is HAXWQQKMQBWRDA-IWAAJCSBSA-N. The full InChI is InChI=1S/C32H50F2N4O8/c1-8-9-11-21(25(40)27(42)35-18-15-23(39)45-30(2,3)4)36-26(41)22-12-10-19-38(22)28(43)24(37-29(44)46-31(5,6)7)20-13-16-32(33,34)17-14-20/h8,20-22,24H,1,9-19H2,2-7H3,(H,35,42)(H,36,41)(H,37,44)/t21?,22?,24-/m0/s1.
What are the key properties of tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?
tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate has a molecular weight of 656.77 g/mol, XLogP of 3.56, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is sourced from PubChem (CID 58263197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).