Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

C₃₇H₅₂N₄O₉ — CID 157370421

About Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate

Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (PubChem CID 157370421) has the molecular formula C₃₇H₅₂N₄O₉ and a molecular weight of 696.84 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• PubChem CID: 157370421
• Molecular Formula: C₃₇H₅₂N₄O₉
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.37
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate
• SMILES: CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CC
• InChI: InChI=1S/C37H52N4O9/c1-9-16-48-31-14-12-24-21-26(31)25-19-23(11-13-30(25)49-17-15-39-36(46)50-37(4,5)6)20-28(35(45)47-8)40-33(43)22(3)18-29(42)32(24)41(7)34(44)27(38)10-2/h11-14,19,21-22,27-28,32H,9-10,15-18,20,38H2,1-8H3,(H,39,46)(H,40,43)/t22-,27+,28+,32+/m1/s1
• InChIKey: PANJDPLBKFVCRV-VVRCJOLKSA-N
• XLogP: 4.09
• TPSA: 175.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The IUPAC name of Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate (CID 157370421) is methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[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 (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The canonical SMILES for Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@@H](N)CC.

What is the InChIKey of Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

The InChIKey is PANJDPLBKFVCRV-VVRCJOLKSA-N. The full InChI is InChI=1S/C37H52N4O9/c1-9-16-48-31-14-12-24-21-26(31)25-19-23(11-13-30(25)49-17-15-39-36(46)50-37(4,5)6)20-28(35(45)47-8)40-33(43)22(3)18-29(42)32(24)41(7)34(44)27(38)10-2/h11-14,19,21-22,27-28,32H,9-10,15-18,20,38H2,1-8H3,(H,39,46)(H,40,43)/t22-,27+,28+,32+/m1/s1.

What are the key properties of Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate?

Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate has a molecular weight of 696.84 g/mol, XLogP of 4.09, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (8S,11R,14S)-14-[[(2S)-2-aminobutanoyl]-methylamino]-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate is sourced from PubChem (CID 157370421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157370421 — identifiers, structure, computed properties (public domain)

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