2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H54N6O8 — CID 11542098

IUPAC2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1
InChIKeyTXMREZHHRLTJPJ-MTNFBYJVSA-N
MW686.85 g/mol
LogP1.94
Rot. Bonds15

About 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11542098) has the molecular formula C35H54N6O8 and a molecular weight of 686.85 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11542098
Molecular FormulaC35H54N6O8
Molecular Weight686.85 g/mol
Exact Mass686.40
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1
InChIKeyTXMREZHHRLTJPJ-MTNFBYJVSA-N
XLogP1.94
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.85
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11542098) is 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is TXMREZHHRLTJPJ-MTNFBYJVSA-N. The full InChI is InChI=1S/C35H54N6O8/c1-10-14-24(28(43)31(45)36-18-26(42)38-27(32(46)40(8)9)23-15-12-11-13-16-23)37-30(44)25-17-22(4)19-41(25)33(47)29(35(5,6)7)39-34(48)49-20-21(2)3/h11-13,15-16,21-22,24-25,27,29H,10,14,17-20H2,1-9H3,(H,36,45)(H,37,44)(H,38,42)(H,39,48)/t22-,24?,25+,27+,29-/m1/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.85 g/mol, XLogP of 1.94, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11542098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).