benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate

C30H48N4O5 — CID 143354735

IUPACbenzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
SMILESCNC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@@H](CC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C30H48N4O5/c1-19(2)21-15-16-34(23(21)25(35)31-9)26(36)24(30(6,7)8)33-28(38)32-22(17-29(3,4)5)27(37)39-18-20-13-11-10-12-14-20/h10-14,19,21-24H,15-18H2,1-9H3,(H,31,35)(H2,32,33,38)/t21-,22+,23+,24-/m1/s1
InChIKeyOKTVVOSHEWRGJG-NAVOZUGXSA-N
MW544.74 g/mol
LogP3.87
Rot. Bonds9

About benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate

benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate (PubChem CID 143354735) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
PubChem CID143354735
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Namebenzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
SMILESCNC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@@H](CC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C30H48N4O5/c1-19(2)21-15-16-34(23(21)25(35)31-9)26(36)24(30(6,7)8)33-28(38)32-22(17-29(3,4)5)27(37)39-18-20-13-11-10-12-14-20/h10-14,19,21-24H,15-18H2,1-9H3,(H,31,35)(H2,32,33,38)/t21-,22+,23+,24-/m1/s1
InChIKeyOKTVVOSHEWRGJG-NAVOZUGXSA-N
XLogP3.87
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 148532941
benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[(4-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]carbamoylamino]-4,4-dimethylpentanoate
CID 58845804
thiophen-3-ylmethyl 2-[[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate
CID 143352492
(2S,3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-oxo-2-phenylethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143360924
(4-methoxyphenyl)methyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 143102295
benzyl 5-[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl]-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylate
CID 147196923
1-O-benzyl 2-O-methyl 3-propan-2-ylpyrrolidine-1,2-dicarboxylate
CID 169193163
benzyl 2-[[1-[(2S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]propanoate
CID 143363383
(2S,3R)-N-(1-amino-1,2-dioxohept-6-yn-3-yl)-1-[(2S)-2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 147957089
(3R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[(2S)-1-(4-hydroxyphenyl)-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143361428
benzyl (3S)-2-[[(2S)-1-[(2S,3R)-2-[[3-amino-1-(3-cyclobutylpropylsulfanyl)-2,3-dioxopropyl]carbamoyl]-3-tert-butylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylpentanoate
CID 143102023
(2S,3R)-N-[1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-oxo-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-3-propan-2-ylpyrrolidine-2-carboxamide
CID 143359007

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate (CID 143354735) is benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate is CNC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@@H](CC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
The InChIKey is OKTVVOSHEWRGJG-NAVOZUGXSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-19(2)21-15-16-34(23(21)25(35)31-9)26(36)24(30(6,7)8)33-28(38)32-22(17-29(3,4)5)27(37)39-18-20-13-11-10-12-14-20/h10-14,19,21-24H,15-18H2,1-9H3,(H,31,35)(H2,32,33,38)/t21-,22+,23+,24-/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate?
benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate has a molecular weight of 544.74 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-3,3-dimethyl-1-[(2S,3R)-2-(methylcarbamoyl)-3-propan-2-ylpyrrolidin-1-yl]-1-oxobutan-2-yl]carbamoylamino]-4,4-dimethylpentanoate is sourced from PubChem (CID 143354735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).