(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide

C27H33N3O5 — CID 132942235

IUPAC(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide
SMILESC=CCc1ccc(OCc2ccccc2)cc1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](C)[C@@H](O)C=C
InChIInChI=1S/C27H33N3O5/c1-5-10-21-13-14-22(35-17-20-11-8-7-9-12-20)15-23(21)30-27(34)19(4)29-25(32)16-28-26(33)18(3)24(31)6-2/h5-9,11-15,18-19,24,31H,1-2,10,16-17H2,3-4H3,(H,28,33)(H,29,32)(H,30,34)/t18-,19+,24-/m0/s1
InChIKeyQYDJEIQNRMHDCG-GLDPYIMESA-N
MW479.58 g/mol
LogP2.74
Rot. Bonds13

About (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide

(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide (PubChem CID 132942235) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide
PubChem CID132942235
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide
SMILESC=CCc1ccc(OCc2ccccc2)cc1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](C)[C@@H](O)C=C
InChIInChI=1S/C27H33N3O5/c1-5-10-21-13-14-22(35-17-20-11-8-7-9-12-20)15-23(21)30-27(34)19(4)29-25(32)16-28-26(33)18(3)24(31)6-2/h5-9,11-15,18-19,24,31H,1-2,10,16-17H2,3-4H3,(H,28,33)(H,29,32)(H,30,34)/t18-,19+,24-/m0/s1
InChIKeyQYDJEIQNRMHDCG-GLDPYIMESA-N
XLogP2.74
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide with MolForge

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Related Compounds

tert-butyl N-[2-[[(2R)-1-(2-iodo-5-phenylmethoxyanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 132595450
ethyl 2-(2-acetamido-4-phenylmethoxyphenyl)acetate
CID 86073966
2-(carbamoylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 4638854
2-(2-prop-2-enylanilino)propanoic acid
CID 12657922
N-(3-phenylmethoxy-4-prop-2-enylphenyl)acetamide
CID 18973919
benzyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22492201
methyl 2-[3-[2,4-bis(phenylmethoxy)phenyl]butanoylamino]propanoate
CID 129246220
N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-phenylmethoxybenzamide
CID 9300981
4-phenylmethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 22261130
methyl (2S)-3-phenyl-2-[[2-[[(2R)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]propanoate
CID 10484818
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
1-(2-methylprop-2-enoxy)-4-phenylmethoxy-2-prop-2-enylbenzene
CID 175152033

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide?
The IUPAC name of (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide (CID 132942235) is (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide?
The canonical SMILES for (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide is C=CCc1ccc(OCc2ccccc2)cc1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](C)[C@@H](O)C=C.
What is the InChIKey of (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide?
The InChIKey is QYDJEIQNRMHDCG-GLDPYIMESA-N. The full InChI is InChI=1S/C27H33N3O5/c1-5-10-21-13-14-22(35-17-20-11-8-7-9-12-20)15-23(21)30-27(34)19(4)29-25(32)16-28-26(33)18(3)24(31)6-2/h5-9,11-15,18-19,24,31H,1-2,10,16-17H2,3-4H3,(H,28,33)(H,29,32)(H,30,34)/t18-,19+,24-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide?
(2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide has a molecular weight of 479.58 g/mol, XLogP of 2.74, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-2-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(5-phenylmethoxy-2-prop-2-enylanilino)propan-2-yl]amino]ethyl]pent-4-enamide is sourced from PubChem (CID 132942235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).