(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane

C54H100N8O14 — CID 160840763

About (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane

(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane (PubChem CID 160840763) has the molecular formula C54H100N8O14 and a molecular weight of 1085.44 g/mol. Its IUPAC name is (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane.

Molecular Properties

• Compound Name: (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
• PubChem CID: 160840763
• Molecular Formula: C54H100N8O14
• Molecular Weight: 1085.44 g/mol
• Exact Mass: 1084.74
• IUPAC Name: (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane
• SMILES: CCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O)C(=O)O.CCCCCCCCCCC.[H][H]
• InChI: InChI=1S/C43H74N8O14.C11H24.H2/c1-4-5-6-7-8-9-13-37(54)50-34(42(60)61)14-15-36(53)47-17-19-62-21-24-65-29-39(56)48-18-20-63-22-23-64-28-38(55)46-16-11-10-12-31(41(58)59)25-35(52)43(2,3)51-40(57)33(44)26-32-27-45-30-49-32;1-3-5-7-9-11-10-8-6-4-2;/h27,30-31,33-34H,4-26,28-29,44H2,1-3H3,(H,45,49)(H,46,55)(H,47,53)(H,48,56)(H,50,54)(H,51,57)(H,58,59)(H,60,61);3-11H2,1-2H3;1H/t31-,33+,34?;;/m1../s1
• InChIKey: SHZNRLSKIDEBOL-BBTVNTJFSA-N
• XLogP: 5.30
• TPSA: 328.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 49
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1085.44
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane?

The IUPAC name of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane (CID 160840763) is (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane.

What is the SMILES notation for (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane?

The canonical SMILES for (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane is CCCCCCCCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O)C(=O)O.CCCCCCCCCCC.[H][H].

What is the InChIKey of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane?

The InChIKey is SHZNRLSKIDEBOL-BBTVNTJFSA-N. The full InChI is InChI=1S/C43H74N8O14.C11H24.H2/c1-4-5-6-7-8-9-13-37(54)50-34(42(60)61)14-15-36(53)47-17-19-62-21-24-65-29-39(56)48-18-20-63-22-23-64-28-38(55)46-16-11-10-12-31(41(58)59)25-35(52)43(2,3)51-40(57)33(44)26-32-27-45-30-49-32;1-3-5-7-9-11-10-8-6-4-2;/h27,30-31,33-34H,4-26,28-29,44H2,1-3H3,(H,45,49)(H,46,55)(H,47,53)(H,48,56)(H,50,54)(H,51,57)(H,58,59)(H,60,61);3-11H2,1-2H3;1H/t31-,33+,34?;;/m1../s1.

What are the key properties of (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane?

(2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane has a molecular weight of 1085.44 g/mol, XLogP of 5.30, 49 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-[4-[[2-[2-[2-[[2-[2-[2-[[4-carboxy-4-(nonanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-5-methyl-4-oxohexanoic acid;molecular hydrogen;undecane is sourced from PubChem (CID 160840763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).