(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane

C49H91N7O12 — CID 160860681

About (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane

(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane (PubChem CID 160860681) has the molecular formula C49H91N7O12 and a molecular weight of 970.30 g/mol. Its IUPAC name is (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane.

Molecular Properties

• Compound Name: (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane
• PubChem CID: 160860681
• Molecular Formula: C49H91N7O12
• Molecular Weight: 970.30 g/mol
• Exact Mass: 969.67
• IUPAC Name: (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane
• SMILES: CCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(=O)O)C(=O)O.CCCCCCCCCCC.[H][H].[H][H]
• InChI: InChI=1S/C38H63N7O12.C11H24.2H2/c1-4-5-6-7-11-33(49)44-29(37(54)55)12-14-32(48)42-17-18-56-19-20-57-24-34(50)41-16-9-8-10-26(30(46)13-15-35(51)52)21-31(47)38(2,3)45-36(53)28(39)22-27-23-40-25-43-27;1-3-5-7-9-11-10-8-6-4-2;;/h23,25-26,28-29H,4-22,24,39H2,1-3H3,(H,40,43)(H,41,50)(H,42,48)(H,44,49)(H,45,53)(H,51,52)(H,54,55);3-11H2,1-2H3;2*1H/t26-,28+,29+;;;/m1.../s1
• InChIKey: SKLBZHOWHSPJLI-KGVJZHKWSA-N
• XLogP: 5.97
• TPSA: 298.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	970.30
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane?

The IUPAC name of (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane (CID 160860681) is (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane.

What is the SMILES notation for (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane?

The canonical SMILES for (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane is CCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCCC[C@H](CC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)CCC(=O)O)C(=O)O.CCCCCCCCCCC.[H][H].[H][H].

What is the InChIKey of (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane?

The InChIKey is SKLBZHOWHSPJLI-KGVJZHKWSA-N. The full InChI is InChI=1S/C38H63N7O12.C11H24.2H2/c1-4-5-6-7-11-33(49)44-29(37(54)55)12-14-32(48)42-17-18-56-19-20-57-24-34(50)41-16-9-8-10-26(30(46)13-15-35(51)52)21-31(47)38(2,3)45-36(53)28(39)22-27-23-40-25-43-27;1-3-5-7-9-11-10-8-6-4-2;;/h23,25-26,28-29H,4-22,24,39H2,1-3H3,(H,40,43)(H,41,50)(H,42,48)(H,44,49)(H,45,53)(H,51,52)(H,54,55);3-11H2,1-2H3;2*1H/t26-,28+,29+;;;/m1.../s1.

What are the key properties of (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane?

(5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane has a molecular weight of 970.30 g/mol, XLogP of 5.97, 42 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-8-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[4-[[2-[2-[2-[[(4S)-4-carboxy-4-(heptanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]butyl]-8-methyl-4,7-dioxononanoic acid;molecular hydrogen;undecane is sourced from PubChem (CID 160860681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).