(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide

About (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide

(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide (PubChem CID 121479790) has the molecular formula C24H36N4O5 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide.

Molecular Properties

Compound Name	(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
PubChem CID	121479790
Molecular Formula	C24H36N4O5
Molecular Weight	460.58 g/mol
Exact Mass	460.27
IUPAC Name	(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
SMILES	C=C(O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)N1
InChI	InChI=1S/C24H36N4O5/c1-14(2)21(26-22(31)15(3)4)23(32)25-20(13-17-8-6-9-18(30)12-17)24(33)28-11-7-10-19(27-28)16(5)29/h6,8-9,12,14-15,19-21,27,29-30H,5,7,10-11,13H2,1-4H3,(H,25,32)(H,26,31)/t19?,20-,21-/m0/s1
InChIKey	OQMNTGMRDZTSFP-AKQSQHNNSA-N
XLogP	1.78
TPSA	131.00 Å²
H-Bond Donors	5
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide (CID 121479790) is (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide is C=C(O)C1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)N1.

What is the InChIKey of (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide?

The InChIKey is OQMNTGMRDZTSFP-AKQSQHNNSA-N. The full InChI is InChI=1S/C24H36N4O5/c1-14(2)21(26-22(31)15(3)4)23(32)25-20(13-17-8-6-9-18(30)12-17)24(33)28-11-7-10-19(27-28)16(5)29/h6,8-9,12,14-15,19-21,27,29-30H,5,7,10-11,13H2,1-4H3,(H,25,32)(H,26,31)/t19?,20-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide?

(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide has a molecular weight of 460.58 g/mol, XLogP of 1.78, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide is sourced from PubChem (CID 121479790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).