tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C29H52N4O5 — CID 157257873

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](CN)C1CCCCC1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H52N4O5/c1-19(32(8)27(37)38-29(5,6)7)25(35)31-24(28(2,3)4)26(36)33-16-12-15-22(33)23(34)17-21(18-30)20-13-10-9-11-14-20/h19-22,24H,9-18,30H2,1-8H3,(H,31,35)/t19-,21+,22-,24+/m0/s1
InChIKeyUJXKWHNXAUVYSN-AYEXWZOKSA-N
MW536.76 g/mol
LogP3.88
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 157257873) has the molecular formula C29H52N4O5 and a molecular weight of 536.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID157257873
Molecular FormulaC29H52N4O5
Molecular Weight536.76 g/mol
Exact Mass536.39
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](CN)C1CCCCC1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C29H52N4O5/c1-19(32(8)27(37)38-29(5,6)7)25(35)31-24(28(2,3)4)26(36)33-16-12-15-22(33)23(34)17-21(18-30)20-13-10-9-11-14-20/h19-22,24H,9-18,30H2,1-8H3,(H,31,35)/t19-,21+,22-,24+/m0/s1
InChIKeyUJXKWHNXAUVYSN-AYEXWZOKSA-N
XLogP3.88
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-azido-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-[(1S)-2-azido-1-cyclohexylethyl]carbamate;tert-butyl N-[(1S)-1-cyclohexyl-2-hydroxyethyl]carbamate;[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] methanesulfonate
CID 159767289
tert-butyl N-[(2S)-1-[[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(2S)-1-prop-2-ynoxypropan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 147703119
methyl (2S)-1-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 129101666
4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]piperazine-1-carboxylic acid
CID 175352533
(2S)-2-cyclohexyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]acetic acid
CID 66890007
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
tert-butyl N-[(2S)-1-[[2-[(2S)-2-[(2-amino-4-phenyl-1,3-thiazol-5-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 59527629
ethyl 1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 143105469
tert-butyl N-[1-[[1-[2-[[7-methoxy-4-(methylamino)quinazolin-6-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 66609219
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-[1-(2-acetylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamate;ethane;propane
CID 142573065
tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 89006399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 157257873) is tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)C[C@H](CN)C1CCCCC1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is UJXKWHNXAUVYSN-AYEXWZOKSA-N. The full InChI is InChI=1S/C29H52N4O5/c1-19(32(8)27(37)38-29(5,6)7)25(35)31-24(28(2,3)4)26(36)33-16-12-15-22(33)23(34)17-21(18-30)20-13-10-9-11-14-20/h19-22,24H,9-18,30H2,1-8H3,(H,31,35)/t19-,21+,22-,24+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 536.76 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[(3S)-4-amino-3-cyclohexylbutanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 157257873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).