(2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane

C50H86N8O11 — CID 160514730

About (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane

(2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane (PubChem CID 160514730) has the molecular formula C50H86N8O11 and a molecular weight of 975.28 g/mol. Its IUPAC name is (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane.

Molecular Properties

• Compound Name: (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane
• PubChem CID: 160514730
• Molecular Formula: C50H86N8O11
• Molecular Weight: 975.28 g/mol
• Exact Mass: 974.64
• IUPAC Name: (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane
• SMILES: C.Cn1ccnc1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O)Cc1nccn1C
• InChI: InChI=1S/C49H82N8O11.CH4/c1-47(2,3)66-42(60)25-24-38(45(64)68-49(7,8)9)54-46(65)53-37(44(63)67-48(4,5)6)22-16-18-26-52-41(59)23-15-13-12-14-21-36(58)32-35(43(61)62)20-17-19-29-57(33-39-50-27-30-55(39)10)34-40-51-28-31-56(40)11;/h27-28,30-31,35,37-38H,12-26,29,32-34H2,1-11H3,(H,52,59)(H,61,62)(H2,53,54,65);1H4/t35-,37+,38+;/m1./s1
• InChIKey: QTMQREZYWBWGKS-AYKVKHNISA-N
• XLogP: 7.09
• TPSA: 242.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.28
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane?

The IUPAC name of (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane (CID 160514730) is (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane.

What is the SMILES notation for (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane?

The canonical SMILES for (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane is C.Cn1ccnc1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O)Cc1nccn1C.

What is the InChIKey of (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane?

The InChIKey is QTMQREZYWBWGKS-AYKVKHNISA-N. The full InChI is InChI=1S/C49H82N8O11.CH4/c1-47(2,3)66-42(60)25-24-38(45(64)68-49(7,8)9)54-46(65)53-37(44(63)67-48(4,5)6)22-16-18-26-52-41(59)23-15-13-12-14-21-36(58)32-35(43(61)62)20-17-19-29-57(33-39-50-27-30-55(39)10)34-40-51-28-31-56(40)11;/h27-28,30-31,35,37-38H,12-26,29,32-34H2,1-11H3,(H,52,59)(H,61,62)(H2,53,54,65);1H4/t35-,37+,38+;/m1./s1.

What are the key properties of (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane?

(2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane has a molecular weight of 975.28 g/mol, XLogP of 7.09, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane is sourced from PubChem (CID 160514730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).