methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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

C38H52N4O10 — CID 160868301

About methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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)-4-amino-2-methyl-4-oxobutanoyl]-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 160868301) has the molecular formula C38H52N4O10 and a molecular weight of 724.85 g/mol. Its IUPAC name is methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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)-4-amino-2-methyl-4-oxobutanoyl]-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: 160868301
• Molecular Formula: C38H52N4O10
• Molecular Weight: 724.85 g/mol
• Exact Mass: 724.37
• IUPAC Name: methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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](C)CC(N)=O
• InChI: InChI=1S/C38H52N4O10/c1-9-15-50-31-13-11-25-21-27(31)26-19-24(10-12-30(26)51-16-14-40-37(48)52-38(4,5)6)20-28(36(47)49-8)41-34(45)22(2)17-29(43)33(25)42(7)35(46)23(3)18-32(39)44/h10-13,19,21-23,28,33H,9,14-18,20H2,1-8H3,(H2,39,44)(H,40,48)(H,41,45)/t22-,23+,28+,33+/m1/s1
• InChIKey: FSWAZTLSCLEKGP-ONXWDBKTSA-N
• XLogP: 3.87
• TPSA: 192.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.85
LogP ≤ 5	3.87
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)-4-amino-2-methyl-4-oxobutanoyl]-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)-4-amino-2-methyl-4-oxobutanoyl]-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 160868301) is methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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)-4-amino-2-methyl-4-oxobutanoyl]-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)-4-amino-2-methyl-4-oxobutanoyl]-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](C)CC(N)=O.

What is the InChIKey of methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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 FSWAZTLSCLEKGP-ONXWDBKTSA-N. The full InChI is InChI=1S/C38H52N4O10/c1-9-15-50-31-13-11-25-21-27(31)26-19-24(10-12-30(26)51-16-14-40-37(48)52-38(4,5)6)20-28(36(47)49-8)41-34(45)22(2)17-29(43)33(25)42(7)35(46)23(3)18-32(39)44/h10-13,19,21-23,28,33H,9,14-18,20H2,1-8H3,(H2,39,44)(H,40,48)(H,41,45)/t22-,23+,28+,33+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-14-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]-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)-4-amino-2-methyl-4-oxobutanoyl]-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 724.85 g/mol, XLogP of 3.87, 12 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)-4-amino-2-methyl-4-oxobutanoyl]-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 160868301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).