butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate

C30H45N3O7S — CID 11801588

IUPACbutyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](SC(=O)CN2CCOCC2)C(C)C)CCCC1
InChIInChI=1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/t24-,26-/m0/s1
InChIKeyPOQDFHFNUTVTRE-AHWVRZQESA-N
MW591.77 g/mol
LogP2.81
Rot. Bonds14

About butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate

butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate (PubChem CID 11801588) has the molecular formula C30H45N3O7S and a molecular weight of 591.77 g/mol. Its IUPAC name is butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
PubChem CID11801588
Molecular FormulaC30H45N3O7S
Molecular Weight591.77 g/mol
Exact Mass591.30
IUPAC Namebutyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](SC(=O)CN2CCOCC2)C(C)C)CCCC1
InChIInChI=1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/t24-,26-/m0/s1
InChIKeyPOQDFHFNUTVTRE-AHWVRZQESA-N
XLogP2.81
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.77
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[1-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10790304
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
ethyl (2S)-2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-1,3-dihydroindene-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 57092997
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10737366
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
butyl 2-(2-acetamidopropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 541920
methyl (2R)-2-[[(3S)-3-[[1-(morpholine-4-carbonylamino)cyclohexanecarbonyl]amino]-2-oxoheptanoyl]amino]-3-phenylpropanoate
CID 59088213
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
hexyl (2S)-2-hydrazinyl-3-(4-hydroxyphenyl)propanoate
CID 141493620

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate (CID 11801588) is butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate is CCCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](SC(=O)CN2CCOCC2)C(C)C)CCCC1.
What is the InChIKey of butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is POQDFHFNUTVTRE-AHWVRZQESA-N. The full InChI is InChI=1S/C30H45N3O7S/c1-4-5-16-40-28(37)24(19-22-8-10-23(34)11-9-22)31-29(38)30(12-6-7-13-30)32-27(36)26(21(2)3)41-25(35)20-33-14-17-39-18-15-33/h8-11,21,24,26,34H,4-7,12-20H2,1-3H3,(H,31,38)(H,32,36)/t24-,26-/m0/s1.
What are the key properties of butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate?
butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 591.77 g/mol, XLogP of 2.81, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-(4-hydroxyphenyl)-2-[[1-[[(2S)-3-methyl-2-(2-morpholin-4-ylacetyl)sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 11801588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).