(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide

C34H45N3O5 — CID 89171497

IUPAC(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide
SMILESCOC1(OOC2CCC(CNC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)c3ccccc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H45N3O5/c1-40-34(27-17-23-16-24(19-27)20-28(34)18-23)42-41-29-14-12-22(13-15-29)21-36-33(39)31(26-10-6-3-7-11-26)37-32(38)30(35)25-8-4-2-5-9-25/h2-11,22-24,27-31H,12-21,35H2,1H3,(H,36,39)(H,37,38)/t22?,23?,24?,27?,28?,29?,30-,31-,34?/m0/s1
InChIKeyLYSVDWZQKMGYLY-LTHWAKLGSA-N
MW575.75 g/mol
LogP4.97
Rot. Bonds11

About (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide

(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide (PubChem CID 89171497) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide
PubChem CID89171497
Molecular FormulaC34H45N3O5
Molecular Weight575.75 g/mol
Exact Mass575.34
IUPAC Name(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide
SMILESCOC1(OOC2CCC(CNC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)c3ccccc3)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C34H45N3O5/c1-40-34(27-17-23-16-24(19-27)20-28(34)18-23)42-41-29-14-12-22(13-15-29)21-36-33(39)31(26-10-6-3-7-11-26)37-32(38)30(35)25-8-4-2-5-9-25/h2-11,22-24,27-31H,12-21,35H2,1H3,(H,36,39)(H,37,38)/t22?,23?,24?,27?,28?,29?,30-,31-,34?/m0/s1
InChIKeyLYSVDWZQKMGYLY-LTHWAKLGSA-N
XLogP4.97
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide (CID 89171497) is (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide is COC1(OOC2CCC(CNC(=O)[C@@H](NC(=O)[C@@H](N)c3ccccc3)c3ccccc3)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide?
The InChIKey is LYSVDWZQKMGYLY-LTHWAKLGSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-40-34(27-17-23-16-24(19-27)20-28(34)18-23)42-41-29-14-12-22(13-15-29)21-36-33(39)31(26-10-6-3-7-11-26)37-32(38)30(35)25-8-4-2-5-9-25/h2-11,22-24,27-31H,12-21,35H2,1H3,(H,36,39)(H,37,38)/t22?,23?,24?,27?,28?,29?,30-,31-,34?/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide?
(2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide has a molecular weight of 575.75 g/mol, XLogP of 4.97, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-2-[[4-[(2-methoxy-2-adamantyl)peroxy]cyclohexyl]methylamino]-2-oxo-1-phenylethyl]-2-phenylacetamide is sourced from PubChem (CID 89171497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).