(2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide

About (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide

(2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide (PubChem CID 161160587) has the molecular formula C26H47N3O8 and a molecular weight of 529.68 g/mol. Its IUPAC name is (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide.

Molecular Properties

Compound Name	(2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide
PubChem CID	161160587
Molecular Formula	C26H47N3O8
Molecular Weight	529.68 g/mol
Exact Mass	529.34
IUPAC Name	(2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide
SMILES	CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)C)C(=O)C[C@H](C(N)=O)[C@@H](C)O
InChI	InChI=1S/C26H47N3O8/c1-6-23(33)29-11-12-36-13-14-37-17-24(34)28-10-8-7-9-19(15-22(32)26(3,4)5)21(31)16-20(18(2)30)25(27)35/h18-20,30H,6-17H2,1-5H3,(H2,27,35)(H,28,34)(H,29,33)/t18-,19-,20+/m1/s1
InChIKey	OIHAOOMTKORWKP-AQNXPRMDSA-N
XLogP	0.90
TPSA	174.12 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	21
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide?

The IUPAC name of (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide (CID 161160587) is (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide.

What is the SMILES notation for (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide?

The canonical SMILES for (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide is CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)C)C(=O)C[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide?

The InChIKey is OIHAOOMTKORWKP-AQNXPRMDSA-N. The full InChI is InChI=1S/C26H47N3O8/c1-6-23(33)29-11-12-36-13-14-37-17-24(34)28-10-8-7-9-19(15-22(32)26(3,4)5)21(31)16-20(18(2)30)25(27)35/h18-20,30H,6-17H2,1-5H3,(H2,27,35)(H,28,34)(H,29,33)/t18-,19-,20+/m1/s1.

What are the key properties of (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide?

(2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide has a molecular weight of 529.68 g/mol, XLogP of 0.90, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-2-[(1R)-1-hydroxyethyl]-8,8-dimethyl-4,7-dioxo-5-[4-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]butyl]nonanamide is sourced from PubChem (CID 161160587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).