tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C28H43N3O6 — CID 146623319

IUPACtert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1=C(C)C(=O)C(CCCC[C@H](NC(=O)C2CCCN2C(=O)OC(C)(C)C)C(=O)NC(C)C)=C(C)C1=O
InChIInChI=1S/C28H43N3O6/c1-16(2)29-25(34)21(13-10-9-12-20-19(5)23(32)17(3)18(4)24(20)33)30-26(35)22-14-11-15-31(22)27(36)37-28(6,7)8/h16,21-22H,9-15H2,1-8H3,(H,29,34)(H,30,35)/t21-,22?/m0/s1
InChIKeyYOLXGXSUWKADAA-HMTLIYDFSA-N
MW517.67 g/mol
LogP3.76
Rot. Bonds9

About tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 146623319) has the molecular formula C28H43N3O6 and a molecular weight of 517.67 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID146623319
Molecular FormulaC28H43N3O6
Molecular Weight517.67 g/mol
Exact Mass517.32
IUPAC Nametert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC1=C(C)C(=O)C(CCCC[C@H](NC(=O)C2CCCN2C(=O)OC(C)(C)C)C(=O)NC(C)C)=C(C)C1=O
InChIInChI=1S/C28H43N3O6/c1-16(2)29-25(34)21(13-10-9-12-20-19(5)23(32)17(3)18(4)24(20)33)30-26(35)22-14-11-15-31(22)27(36)37-28(6,7)8/h16,21-22H,9-15H2,1-8H3,(H,29,34)(H,30,35)/t21-,22?/m0/s1
InChIKeyYOLXGXSUWKADAA-HMTLIYDFSA-N
XLogP3.76
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.67
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)-5-[3-[(4S,5S)-2,4,5-trimethyl-3,6-dioxocyclohexen-1-yl]propoxycarbonylamino]pentan-2-yl]amino]butan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 146623294
(2S)-N-[1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]pyrrolidine-2-carboxamide
CID 146623309
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
tert-butyl (2S)-2-[[1-[[5-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 146623317
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[5-[[1-[(E)-5-(cyclopropylmethoxycarbonylamino)-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxo-6-(propan-2-ylamino)hexyl]carbamate
CID 167147165
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-1,8-dioxo-1-(propan-2-ylamino)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1,8-dioxo-1-(propan-2-ylamino)-10-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate;10-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate;3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl (7S)-7-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-8-oxo-8-(propan-2-ylamino)octanoate
CID 158236844
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 44563272
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanoylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146665209
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-6-[3-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propoxycarbonylamino]-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 146665631

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 146623319) is tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC1=C(C)C(=O)C(CCCC[C@H](NC(=O)C2CCCN2C(=O)OC(C)(C)C)C(=O)NC(C)C)=C(C)C1=O.
What is the InChIKey of tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is YOLXGXSUWKADAA-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H43N3O6/c1-16(2)29-25(34)21(13-10-9-12-20-19(5)23(32)17(3)18(4)24(20)33)30-26(35)22-14-11-15-31(22)27(36)37-28(6,7)8/h16,21-22H,9-15H2,1-8H3,(H,29,34)(H,30,35)/t21-,22?/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 517.67 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-1-oxo-1-(propan-2-ylamino)-6-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146623319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).