tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate

C31H48N4O8 — CID 10603701

IUPACtert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate
SMILESCC(C)[C@H](NC(=O)CN1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc1ccccc1
InChIInChI=1S/C31H48N4O8/c1-21(2)28(33-26(37)19-34-14-16-41-17-15-34)30(40)35-13-9-12-24(35)29(39)32-23(18-27(38)43-31(3,4)5)25(36)20-42-22-10-7-6-8-11-22/h6-8,10-11,21,23-25,28,36H,9,12-20H2,1-5H3,(H,32,39)(H,33,37)/t23-,24-,25?,28-/m0/s1
InChIKeyJKMVZIRGMYPTBV-MVSSUHABSA-N
MW604.75 g/mol
LogP1.11
Rot. Bonds13

About tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate

tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate (PubChem CID 10603701) has the molecular formula C31H48N4O8 and a molecular weight of 604.75 g/mol. Its IUPAC name is tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate
PubChem CID10603701
Molecular FormulaC31H48N4O8
Molecular Weight604.75 g/mol
Exact Mass604.35
IUPAC Nametert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate
SMILESCC(C)[C@H](NC(=O)CN1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc1ccccc1
InChIInChI=1S/C31H48N4O8/c1-21(2)28(33-26(37)19-34-14-16-41-17-15-34)30(40)35-13-9-12-24(35)29(39)32-23(18-27(38)43-31(3,4)5)25(36)20-42-22-10-7-6-8-11-22/h6-8,10-11,21,23-25,28,36H,9,12-20H2,1-5H3,(H,32,39)(H,33,37)/t23-,24-,25?,28-/m0/s1
InChIKeyJKMVZIRGMYPTBV-MVSSUHABSA-N
XLogP1.11
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.75
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate with MolForge

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Related Compounds

tert-butyl (3S)-3-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxy-5-phenoxypentanoate
CID 10600699
tert-butyl N-[(2S)-1-[(2S)-2-(1-hydroxy-2-phenoxyethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139613457
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70074646
benzyl 2-[[(2S)-1,1-diethoxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 66870212
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
(3S)-3-[[(2S)-1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043776
(3S)-3-[[1-[(2S)-3-methyl-2-[[2-(2-phenylmethoxyphenyl)acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206322
(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
2-benzyl-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]azetidine-1-carboxylate;tert-butyl 2-[[5-[(4-methoxyphenyl)methyl]-6-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3,6-dioxohexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate;2-[hydroxy-(4-methoxyphenyl)methyl]-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide;6-methoxy-2-(4-methoxybenzoyl)-N-[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxohexanamide
CID 158357405
2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
CID 141234271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate?
The IUPAC name of tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate (CID 10603701) is tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate.
What is the SMILES notation for tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate?
The canonical SMILES for tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate is CC(C)[C@H](NC(=O)CN1CCOCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(O)COc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate?
The InChIKey is JKMVZIRGMYPTBV-MVSSUHABSA-N. The full InChI is InChI=1S/C31H48N4O8/c1-21(2)28(33-26(37)19-34-14-16-41-17-15-34)30(40)35-13-9-12-24(35)29(39)32-23(18-27(38)43-31(3,4)5)25(36)20-42-22-10-7-6-8-11-22/h6-8,10-11,21,23-25,28,36H,9,12-20H2,1-5H3,(H,32,39)(H,33,37)/t23-,24-,25?,28-/m0/s1.
What are the key properties of tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate?
tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate has a molecular weight of 604.75 g/mol, XLogP of 1.11, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-morpholin-4-ylacetyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-phenoxypentanoate is sourced from PubChem (CID 10603701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).