(2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide

C36H59N5O4 — CID 157418276

IUPAC(2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](C)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1
InChIInChI=1S/C36H59N5O4/c1-25(2)21-26(3)17-18-28(22-27-13-9-8-10-14-27)34(44)40-20-12-16-31(40)33(43)39-30(15-11-19-37)32(42)38-29-23-35(4,5)41(45)36(6,7)24-29/h8-10,13-14,17-18,25-26,28-31,45H,11-12,15-16,19-24,37H2,1-7H3,(H,38,42)(H,39,43)/b18-17+/t26-,28-,30+,31+/m1/s1
InChIKeyCRTYNZFWOKJOHD-FULURKAMSA-N
MW625.90 g/mol
LogP4.83
Rot. Bonds14

About (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide (PubChem CID 157418276) has the molecular formula C36H59N5O4 and a molecular weight of 625.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide
PubChem CID157418276
Molecular FormulaC36H59N5O4
Molecular Weight625.90 g/mol
Exact Mass625.46
IUPAC Name(2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide
SMILESCC(C)C[C@H](C)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1
InChIInChI=1S/C36H59N5O4/c1-25(2)21-26(3)17-18-28(22-27-13-9-8-10-14-27)34(44)40-20-12-16-31(40)33(43)39-30(15-11-19-37)32(42)38-29-23-35(4,5)41(45)36(6,7)24-29/h8-10,13-14,17-18,25-26,28-31,45H,11-12,15-16,19-24,37H2,1-7H3,(H,38,42)(H,39,43)/b18-17+/t26-,28-,30+,31+/m1/s1
InChIKeyCRTYNZFWOKJOHD-FULURKAMSA-N
XLogP4.83
TPSA128.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.90
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(5S)-1-amino-8-methyl-6-oxononan-5-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide
CID 157364500
tert-butyl N-[(E,4S,7S)-7-benzyl-8-[(2S)-2-[[(2S)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 159635703
propan-2-yl (2S)-2-[[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-6-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]hexanoate
CID 159728258
benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate
CID 151167024
tert-butyl N-[(E)-7-benzyl-8-[(2S)-2-[[3-(4-hydroxyphenyl)-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-8-oxooct-5-en-4-yl]carbamate
CID 154944773
methyl N-[(4S)-4-[[(2S)-1-[(E,2S,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]-N-(9H-fluoren-9-yl)carbamate
CID 175032134
benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid
CID 175708750
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-4-methylpentanoic acid
CID 175730116
(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 175744629
2-[[1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18307739
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[(E,5S)-2-benzyl-7-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]oct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylamino]pentanoate
CID 154951420
(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 10170484

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide (CID 157418276) is (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide is CC(C)C[C@H](C)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1.
What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is CRTYNZFWOKJOHD-FULURKAMSA-N. The full InChI is InChI=1S/C36H59N5O4/c1-25(2)21-26(3)17-18-28(22-27-13-9-8-10-14-27)34(44)40-20-12-16-31(40)33(43)39-30(15-11-19-37)32(42)38-29-23-35(4,5)41(45)36(6,7)24-29/h8-10,13-14,17-18,25-26,28-31,45H,11-12,15-16,19-24,37H2,1-7H3,(H,38,42)(H,39,43)/b18-17+/t26-,28-,30+,31+/m1/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 625.90 g/mol, XLogP of 4.83, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-amino-1-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1-oxopentan-2-yl]-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157418276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).