(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide

C30H46N4O6 — CID 90961848

IUPAC(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide
SMILESCC(=O)NCC(=O)N(CC(C)C)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@@H]1CCCCO1
InChIInChI=1S/C30H46N4O6/c1-22(2)17-18-27(36)34(33(21-23(3)4)28(37)20-31-24(5)35)26(15-11-14-25-12-7-6-8-13-25)30(38)32-40-29-16-9-10-19-39-29/h6-8,11-14,22-23,26,29H,9-10,15-21H2,1-5H3,(H,31,35)(H,32,38)/t26-,29+/m0/s1
InChIKeyBVYPALVJRXRINF-LITSAYRRSA-N
MW558.72 g/mol
LogP3.83
Rot. Bonds14

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

(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide (PubChem CID 90961848) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide
PubChem CID90961848
Molecular FormulaC30H46N4O6
Molecular Weight558.72 g/mol
Exact Mass558.34
IUPAC Name(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide
SMILESCC(=O)NCC(=O)N(CC(C)C)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@@H]1CCCCO1
InChIInChI=1S/C30H46N4O6/c1-22(2)17-18-27(36)34(33(21-23(3)4)28(37)20-31-24(5)35)26(15-11-14-25-12-7-6-8-13-25)30(38)32-40-29-16-9-10-19-39-29/h6-8,11-14,22-23,26,29H,9-10,15-21H2,1-5H3,(H,31,35)(H,32,38)/t26-,29+/m0/s1
InChIKeyBVYPALVJRXRINF-LITSAYRRSA-N
XLogP3.83
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
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)-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)-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
(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,3R)-5-methyl-3-[[methylsulfonyl(3-phenylprop-2-enyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 173231835
(2S,3R)-5-methyl-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)-3-[(propan-2-ylamino)carbamoyl]hexanamide
CID 150531433
(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)-2-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]-(3-cyclobutylpropanoyl)amino]-N-hydroxy-5-phenylpent-4-enamide
CID 90733333
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]amino]carbamoyl]-5-methyl-N-(oxan-2-yloxy)-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide?
The IUPAC name of (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide (CID 90961848) is (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide.
What is the SMILES notation for (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide?
The canonical SMILES for (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide is CC(=O)NCC(=O)N(CC(C)C)N(C(=O)CCC(C)C)[C@@H](CC=Cc1ccccc1)C(=O)NO[C@@H]1CCCCO1.
What is the InChIKey of (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide?
The InChIKey is BVYPALVJRXRINF-LITSAYRRSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-22(2)17-18-27(36)34(33(21-23(3)4)28(37)20-31-24(5)35)26(15-11-14-25-12-7-6-8-13-25)30(38)32-40-29-16-9-10-19-39-29/h6-8,11-14,22-23,26,29H,9-10,15-21H2,1-5H3,(H,31,35)(H,32,38)/t26-,29+/m0/s1.
What are the key properties of (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide?
(2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide has a molecular weight of 558.72 g/mol, XLogP of 3.83, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2-acetamidoacetyl)-(2-methylpropyl)amino]-(4-methylpentanoyl)amino]-N-[(2R)-oxan-2-yl]oxy-5-phenylpent-4-enamide is sourced from PubChem (CID 90961848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).