3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid

C55H67ClN6O14 — CID 123520327

About 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid

3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid (PubChem CID 123520327) has the molecular formula C55H67ClN6O14 and a molecular weight of 1071.62 g/mol. Its IUPAC name is 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid
• PubChem CID: 123520327
• Molecular Formula: C55H67ClN6O14
• Molecular Weight: 1071.62 g/mol
• Exact Mass: 1070.44
• IUPAC Name: 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid
• SMILES: COc1ccc2cc1-c1cc(ccc1OC(=O)OC(C)(C)C)C(N(C)C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(O)C(=O)O)C2
• InChI: InChI=1S/C55H67ClN6O14/c1-30(45(63)51(69)70)58-48(66)41-28-32-14-24-42(73-10)38(27-32)39-29-36(21-25-43(39)74-53(72)76-55(6,7)8)44(49(67)59-31(2)46(64)61-41)62(9)50(68)40(13-11-12-26-57-52(71)75-54(3,4)5)60-47(65)35-17-15-33(16-18-35)34-19-22-37(56)23-20-34/h14-25,27,29-31,40-41,44-45,63H,11-13,26,28H2,1-10H3,(H,57,71)(H,58,66)(H,59,67)(H,60,65)(H,61,64)(H,69,70)
• InChIKey: MINCPHLSTOGSFC-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 277.33 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.62
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid (CID 123520327) is 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid.

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

The canonical SMILES for 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid is COc1ccc2cc1-c1cc(ccc1OC(=O)OC(C)(C)C)C(N(C)C(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)c1ccc(-c3ccc(Cl)cc3)cc1)C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(O)C(=O)O)C2.

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

The InChIKey is MINCPHLSTOGSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67ClN6O14/c1-30(45(63)51(69)70)58-48(66)41-28-32-14-24-42(73-10)38(27-32)39-29-36(21-25-43(39)74-53(72)76-55(6,7)8)44(49(67)59-31(2)46(64)61-41)62(9)50(68)40(13-11-12-26-57-52(71)75-54(3,4)5)60-47(65)35-17-15-33(16-18-35)34-19-22-37(56)23-20-34/h14-25,27,29-31,40-41,44-45,63H,11-13,26,28H2,1-10H3,(H,57,71)(H,58,66)(H,59,67)(H,60,65)(H,61,64)(H,69,70).

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

3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid has a molecular weight of 1071.62 g/mol, XLogP of 6.49, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-methylamino]-3-methoxy-11-methyl-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carbonyl]amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 123520327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).