methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C56H72N6O11 — CID 123281348

About methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 123281348) has the molecular formula C56H72N6O11 and a molecular weight of 1005.22 g/mol. Its IUPAC name is methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 123281348
• Molecular Formula: C56H72N6O11
• Molecular Weight: 1005.22 g/mol
• Exact Mass: 1004.53
• IUPAC Name: methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NC(C)CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)OC)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1
• InChI: InChI=1S/C56H72N6O11/c1-11-12-15-36-17-20-38(21-18-36)39-22-24-40(25-23-39)51(65)58-34(2)30-48(63)60-44(16-13-14-29-57-55(69)73-56(4,5)6)53(67)62(7)49-41-26-28-47(71-9)43(33-41)42-31-37(19-27-46(42)70-8)32-45(54(68)72-10)61-50(64)35(3)59-52(49)66/h17-28,31,33-35,44-45,49H,11-16,29-30,32H2,1-10H3,(H,57,69)(H,58,65)(H,59,66)(H,60,63)(H,61,64)
• InChIKey: RNZUNDJARQSMJU-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 219.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.22
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 123281348) is methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

What is the SMILES notation for methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCCc1ccc(-c2ccc(C(=O)NC(C)CC(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N(C)C3C(=O)NC(C)C(=O)NC(C(=O)OC)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1.

What is the InChIKey of methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is RNZUNDJARQSMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72N6O11/c1-11-12-15-36-17-20-38(21-18-36)39-22-24-40(25-23-39)51(65)58-34(2)30-48(63)60-44(16-13-14-29-57-55(69)73-56(4,5)6)53(67)62(7)49-41-26-28-47(71-9)43(33-41)42-31-37(19-27-46(42)70-8)32-45(54(68)72-10)61-50(64)35(3)59-52(49)66/h17-28,31,33-35,44-45,49H,11-16,29-30,32H2,1-10H3,(H,57,69)(H,58,65)(H,59,66)(H,60,63)(H,61,64).

What are the key properties of methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 1005.22 g/mol, XLogP of 6.99, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 14-[[2-[3-[[4-(4-butylphenyl)benzoyl]amino]butanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 123281348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).