tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

C31H47N5O7 — CID 143354228

IUPACtert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESC#CCCC(NC(=O)[C@@H]1C[C@@H](CC=C)CN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C31H47N5O7/c1-10-13-15-21(24(38)27(40)32-16-12-3)34-26(39)22-17-20(14-11-2)19-36(22)28(41)25(30(4,5)6)35-29(42)33-18-23(37)43-31(7,8)9/h1,11-12,20-22,25H,2-3,13-19H2,4-9H3,(H,32,40)(H,34,39)(H2,33,35,42)/t20-,21?,22+,25-/m1/s1
InChIKeyMGPJGELHSCVUKY-AXZPQHBUSA-N
MW601.75 g/mol
LogP1.60
Rot. Bonds14

About tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate

tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (PubChem CID 143354228) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
PubChem CID143354228
Molecular FormulaC31H47N5O7
Molecular Weight601.75 g/mol
Exact Mass601.35
IUPAC Nametert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
SMILESC#CCCC(NC(=O)[C@@H]1C[C@@H](CC=C)CN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C
InChIInChI=1S/C31H47N5O7/c1-10-13-15-21(24(38)27(40)32-16-12-3)34-26(39)22-17-20(14-11-2)19-36(22)28(41)25(30(4,5)6)35-29(42)33-18-23(37)43-31(7,8)9/h1,11-12,20-22,25H,2-3,13-19H2,4-9H3,(H,32,40)(H,34,39)(H2,33,35,42)/t20-,21?,22+,25-/m1/s1
InChIKeyMGPJGELHSCVUKY-AXZPQHBUSA-N
XLogP1.60
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate with MolForge

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Related Compounds

tert-butyl 2-[[1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143362568
tert-butyl 2-[[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate;ethane;2-methylpropane;propane
CID 143353319
1-[2-[(7-tert-butyl-1-bicyclo[4.2.0]octanyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-4-propan-2-ylpyrrolidine-2-carboxamide
CID 123748603
(4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
CID 143360556
tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
CID 143354528
cyclopropylmethyl 2-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143354230
tert-butyl N-[2-cyclohexyl-1-[[(2S)-1-[(2S,4S)-2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-prop-1-en-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopent-4-yn-2-yl]carbamate
CID 143358002
cyclopropylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143102661
(2S)-1-[3,3-dimethyl-2-[(2-morpholin-4-yl-2-oxoethyl)carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143354694
(2S)-1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 143362862
1-[(2S)-2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
CID 143354817
prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 143362227

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate (CID 143354228) is tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is C#CCCC(NC(=O)[C@@H]1C[C@@H](CC=C)CN1C(=O)[C@@H](NC(=O)NCC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC=C.
What is the InChIKey of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
The InChIKey is MGPJGELHSCVUKY-AXZPQHBUSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-10-13-15-21(24(38)27(40)32-16-12-3)34-26(39)22-17-20(14-11-2)19-36(22)28(41)25(30(4,5)6)35-29(42)33-18-23(37)43-31(7,8)9/h1,11-12,20-22,25H,2-3,13-19H2,4-9H3,(H,32,40)(H,34,39)(H2,33,35,42)/t20-,21?,22+,25-/m1/s1.
What are the key properties of tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate?
tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate has a molecular weight of 601.75 g/mol, XLogP of 1.60, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-1-[(2S,4R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]carbamoyl]-4-prop-2-enylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate is sourced from PubChem (CID 143354228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).