(2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide

C20H30IN3O5S — CID 57048405

IUPAC(2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C(Cc1ccccc1)C(=O)CI)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H30IN3O5S/c1-15(2)12-17(22)20(26)24(30(27,28)23-8-10-29-11-9-23)18(19(25)14-21)13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14,22H2,1-2H3/t17-,18?/m0/s1
InChIKeyREFOJHWITHWGHD-ZENAZSQFSA-N
MW551.45 g/mol
LogP1.38
Rot. Bonds10

About (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide

(2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide (PubChem CID 57048405) has the molecular formula C20H30IN3O5S and a molecular weight of 551.45 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide
PubChem CID57048405
Molecular FormulaC20H30IN3O5S
Molecular Weight551.45 g/mol
Exact Mass551.10
IUPAC Name(2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N(C(Cc1ccccc1)C(=O)CI)S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H30IN3O5S/c1-15(2)12-17(22)20(26)24(30(27,28)23-8-10-29-11-9-23)18(19(25)14-21)13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14,22H2,1-2H3/t17-,18?/m0/s1
InChIKeyREFOJHWITHWGHD-ZENAZSQFSA-N
XLogP1.38
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide?
The IUPAC name of (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide (CID 57048405) is (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide is CC(C)C[C@H](N)C(=O)N(C(Cc1ccccc1)C(=O)CI)S(=O)(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide?
The InChIKey is REFOJHWITHWGHD-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H30IN3O5S/c1-15(2)12-17(22)20(26)24(30(27,28)23-8-10-29-11-9-23)18(19(25)14-21)13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14,22H2,1-2H3/t17-,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide?
(2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide has a molecular weight of 551.45 g/mol, XLogP of 1.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(4-iodo-3-oxo-1-phenylbutan-2-yl)-4-methyl-N-morpholin-4-ylsulfonylpentanamide is sourced from PubChem (CID 57048405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).