(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

C33H54N4O6 — CID 91307182

IUPAC(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
SMILESCC(C)CCC(=O)N([C@@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)N(CC(C)C)C(=O)[C@H](N)COC(C)(C)C
InChIInChI=1S/C33H54N4O6/c1-24(2)19-20-29(38)37(36(22-25(3)4)32(40)27(34)23-42-33(5,6)7)28(17-13-16-26-14-9-8-10-15-26)31(39)35-43-30-18-11-12-21-41-30/h8-10,13-16,24-25,27-28,30H,11-12,17-23,34H2,1-7H3,(H,35,39)/t27-,28+,30?/m1/s1
InChIKeyCZRWFEMHBQGUDU-FBMPGHKGSA-N
MW602.82 g/mol
LogP4.84
Rot. Bonds15

About (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (PubChem CID 91307182) has the molecular formula C33H54N4O6 and a molecular weight of 602.82 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
PubChem CID91307182
Molecular FormulaC33H54N4O6
Molecular Weight602.82 g/mol
Exact Mass602.40
IUPAC Name(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
SMILESCC(C)CCC(=O)N([C@@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)N(CC(C)C)C(=O)[C@H](N)COC(C)(C)C
InChIInChI=1S/C33H54N4O6/c1-24(2)19-20-29(38)37(36(22-25(3)4)32(40)27(34)23-42-33(5,6)7)28(17-13-16-26-14-9-8-10-15-26)31(39)35-43-30-18-11-12-21-41-30/h8-10,13-16,24-25,27-28,30H,11-12,17-23,34H2,1-7H3,(H,35,39)/t27-,28+,30?/m1/s1
InChIKeyCZRWFEMHBQGUDU-FBMPGHKGSA-N
XLogP4.84
TPSA123.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.82
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide with MolForge

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Related Compounds

(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide
CID 90961848
N-[5-[(2S)-butan-2-yl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]-4-methyl-N-[(2S)-1-[[(2R)-oxan-2-yl]oxyamino]-1-oxo-5-phenylpent-4-en-2-yl]pentanamide
CID 90782178
(2S)-2-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]-(3-cyclobutylpropanoyl)amino]-N-hydroxy-5-phenylpent-4-enamide
CID 90733333
(2S)-2-[(2R)-1-[2-[(2R)-2-aminopropanoyl]-2-(2-methylpropyl)hydrazinyl]-3-cyclopentyl-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 173233176
(2S)-2-[(2-methylpropylamino)-[(2R)-4-methyl-2-(2-pyrrolidin-1-ylacetyl)pentanoyl]amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
CID 90737365
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[2-(oxan-2-yloxy)ethyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173233258
(2S)-N-hydroxy-2-[4-methylpentanoyl-[2-methylpropyl-[(2S)-piperidine-2-carbonyl]amino]amino]-5-phenylpent-4-enamide
CID 91380940
(2S,3R)-3-(hydrazinecarbonyl)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 154163621
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2S)-N-hydroxy-2-[4-methylpentanoyl-[2-methylpropyl(pyridine-2-carbonyl)amino]amino]-5-phenylpent-4-enamide
CID 90828885
(2R,3S)-3-[[[(2R)-2-aminopropanoyl]-cyclopentylamino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173232881

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
The IUPAC name of (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (CID 91307182) is (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.
What is the SMILES notation for (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
The canonical SMILES for (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is CC(C)CCC(=O)N([C@@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)N(CC(C)C)C(=O)[C@H](N)COC(C)(C)C.
What is the InChIKey of (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
The InChIKey is CZRWFEMHBQGUDU-FBMPGHKGSA-N. The full InChI is InChI=1S/C33H54N4O6/c1-24(2)19-20-29(38)37(36(22-25(3)4)32(40)27(34)23-42-33(5,6)7)28(17-13-16-26-14-9-8-10-15-26)31(39)35-43-30-18-11-12-21-41-30/h8-10,13-16,24-25,27-28,30H,11-12,17-23,34H2,1-7H3,(H,35,39)/t27-,28+,30?/m1/s1.
What are the key properties of (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?
(2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide has a molecular weight of 602.82 g/mol, XLogP of 4.84, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is sourced from PubChem (CID 91307182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).