(2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide

C24H41N5O7 — CID 91297430

About (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide

(2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide (PubChem CID 91297430) has the molecular formula C24H41N5O7 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide.

Molecular Properties

• Compound Name: (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide
• PubChem CID: 91297430
• Molecular Formula: C24H41N5O7
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.30
• IUPAC Name: (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide
• SMILES: CCCOCCOCC(=O)NCCCCC(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(N)=O
• InChI: InChI=1S/C24H41N5O7/c1-2-7-35-8-9-36-15-23(33)28-6-4-3-5-17(21(31)11-18(14-30)24(26)34)10-22(32)20(25)12-19-13-27-16-29-19/h13,16-18,20,30H,2-12,14-15,25H2,1H3,(H2,26,34)(H,27,29)(H,28,33)/t17?,18-,20-/m0/s1
• InChIKey: VNXXTKVTTNYMDY-WSTRIDTPSA-N
• XLogP: -0.36
• TPSA: 199.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide?

The IUPAC name of (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide (CID 91297430) is (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide.

What is the SMILES notation for (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide?

The canonical SMILES for (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide is CCCOCCOCC(=O)NCCCCC(CC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)C[C@@H](CO)C(N)=O.

What is the InChIKey of (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide?

The InChIKey is VNXXTKVTTNYMDY-WSTRIDTPSA-N. The full InChI is InChI=1S/C24H41N5O7/c1-2-7-35-8-9-36-15-23(33)28-6-4-3-5-17(21(31)11-18(14-30)24(26)34)10-22(32)20(25)12-19-13-27-16-29-19/h13,16-18,20,30H,2-12,14-15,25H2,1H3,(H2,26,34)(H,27,29)(H,28,33)/t17?,18-,20-/m0/s1.

What are the key properties of (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide?

(2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide has a molecular weight of 511.62 g/mol, XLogP of -0.36, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,8S)-8-amino-2-(hydroxymethyl)-9-(1H-imidazol-5-yl)-4,7-dioxo-5-[4-[[2-(2-propoxyethoxy)acetyl]amino]butyl]nonanamide is sourced from PubChem (CID 91297430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).