(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C37H41N3O3 — CID 121454404

IUPAC(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C37H41N3O3/c38-33(41)31-18-26-17-30(26)40(31)34(42)32(35-19-24-16-25(20-35)22-36(43,21-24)23-35)39-37(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26,30-32,39,43H,16-23H2,(H2,38,41)/t24?,25?,26-,30-,31-,32+,35?,36?/m0/s1
InChIKeyBVGYBFPKWUHIAV-BYIMYDFZSA-N
MW575.75 g/mol
LogP4.74
Rot. Bonds8

About (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 121454404) has the molecular formula C37H41N3O3 and a molecular weight of 575.75 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID121454404
Molecular FormulaC37H41N3O3
Molecular Weight575.75 g/mol
Exact Mass575.31
IUPAC Name(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C37H41N3O3/c38-33(41)31-18-26-17-30(26)40(31)34(42)32(35-19-24-16-25(20-35)22-36(43,21-24)23-35)39-37(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26,30-32,39,43H,16-23H2,(H2,38,41)/t24?,25?,26-,30-,31-,32+,35?,36?/m0/s1
InChIKeyBVGYBFPKWUHIAV-BYIMYDFZSA-N
XLogP4.74
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.75
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 121454404) is (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is NC(=O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is BVGYBFPKWUHIAV-BYIMYDFZSA-N. The full InChI is InChI=1S/C37H41N3O3/c38-33(41)31-18-26-17-30(26)40(31)34(42)32(35-19-24-16-25(20-35)22-36(43,21-24)23-35)39-37(27-10-4-1-5-11-27,28-12-6-2-7-13-28)29-14-8-3-9-15-29/h1-15,24-26,30-32,39,43H,16-23H2,(H2,38,41)/t24?,25?,26-,30-,31-,32+,35?,36?/m0/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 575.75 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-(3-hydroxy-1-adamantyl)-2-(tritylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 121454404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).