tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane

C34H52N6O9 — CID 158093518

IUPACtert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccc([N+](=O)[O-])cc1.CCC
InChIInChI=1S/C31H44N6O9.C3H8/c1-8-10-21(24(39)27(41)33-18-23(38)32-17-19-12-14-20(15-13-19)37(44)45)34-26(40)22-11-9-16-36(22)28(42)25(30(2,3)4)35-29(43)46-31(5,6)7;1-3-2/h8,12-15,21-22,25H,1,9-11,16-18H2,2-7H3,(H,32,38)(H,33,41)(H,34,40)(H,35,43);3H2,1-2H3/t21?,22-,25+;/m0./s1
InChIKeyFOJWFOAUHCARMJ-JGQHZAAMSA-N
MW688.82 g/mol
LogP3.30
Rot. Bonds13

About tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane

tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane (PubChem CID 158093518) has the molecular formula C34H52N6O9 and a molecular weight of 688.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane
PubChem CID158093518
Molecular FormulaC34H52N6O9
Molecular Weight688.82 g/mol
Exact Mass688.38
IUPAC Nametert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane
SMILESC=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccc([N+](=O)[O-])cc1.CCC
InChIInChI=1S/C31H44N6O9.C3H8/c1-8-10-21(24(39)27(41)33-18-23(38)32-17-19-12-14-20(15-13-19)37(44)45)34-26(40)22-11-9-16-36(22)28(42)25(30(2,3)4)35-29(43)46-31(5,6)7;1-3-2/h8,12-15,21-22,25H,1,9-11,16-18H2,2-7H3,(H,32,38)(H,33,41)(H,34,40)(H,35,43);3H2,1-2H3/t21?,22-,25+;/m0./s1
InChIKeyFOJWFOAUHCARMJ-JGQHZAAMSA-N
XLogP3.30
TPSA206.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.82
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[2-[[1-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 161302502
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-(2,3-dihydro-1H-inden-2-yl)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 58262892
(2S)-1-(2-amino-3,3-dimethylbutanoyl)-N-[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
CID 67562087
tert-butyl N-[(2S)-1-[2-[[4-[[2-(benzylamino)-2-oxoethyl]amino]-1-cyclopropyl-3,4-dioxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10146264
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
tert-butyl N-[1-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;dichloromethane
CID 158953740
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
tert-butyl N-[(2S)-1-[(1S,2S)-2-[[1-[[2-(benzylamino)-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58751135
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane?
The IUPAC name of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane (CID 158093518) is tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane.
What is the SMILES notation for tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane?
The canonical SMILES for tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane is C=CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NCc1ccc([N+](=O)[O-])cc1.CCC.
What is the InChIKey of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane?
The InChIKey is FOJWFOAUHCARMJ-JGQHZAAMSA-N. The full InChI is InChI=1S/C31H44N6O9.C3H8/c1-8-10-21(24(39)27(41)33-18-23(38)32-17-19-12-14-20(15-13-19)37(44)45)34-26(40)22-11-9-16-36(22)28(42)25(30(2,3)4)35-29(43)46-31(5,6)7;1-3-2/h8,12-15,21-22,25H,1,9-11,16-18H2,2-7H3,(H,32,38)(H,33,41)(H,34,40)(H,35,43);3H2,1-2H3/t21?,22-,25+;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane?
tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane has a molecular weight of 688.82 g/mol, XLogP of 3.30, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[1-[[2-[(4-nitrophenyl)methylamino]-2-oxoethyl]amino]-1,2-dioxohex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;propane is sourced from PubChem (CID 158093518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).