3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid

C27H28N4O8 — CID 175784429

About 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid

3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid (PubChem CID 175784429) has the molecular formula C27H28N4O8 and a molecular weight of 536.54 g/mol. Its IUPAC name is 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid
• PubChem CID: 175784429
• Molecular Formula: C27H28N4O8
• Molecular Weight: 536.54 g/mol
• Exact Mass: 536.19
• IUPAC Name: 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN(C)CCCNC(=O)O)OCO3
• InChI: InChI=1S/C27H28N4O8/c1-3-27(36)18-8-20-23-16(11-31(20)24(32)17(18)12-37-25(27)33)15(10-30(2)6-4-5-28-26(34)35)14-7-21-22(39-13-38-21)9-19(14)29-23/h7-9,28,36H,3-6,10-13H2,1-2H3,(H,34,35)/t27-/m0/s1
• InChIKey: IKXUXIBRRLDOMW-MHZLTWQESA-N
• XLogP: 1.90
• TPSA: 152.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.54
LogP ≤ 5	1.90
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 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid?

The IUPAC name of 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid (CID 175784429) is 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid.

What is the SMILES notation for 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid?

The canonical SMILES for 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CN(C)CCCNC(=O)O)OCO3.

What is the InChIKey of 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid?

The InChIKey is IKXUXIBRRLDOMW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N4O8/c1-3-27(36)18-8-20-23-16(11-31(20)24(32)17(18)12-37-25(27)33)15(10-30(2)6-4-5-28-26(34)35)14-7-21-22(39-13-38-21)9-19(14)29-23/h7-9,28,36H,3-6,10-13H2,1-2H3,(H,34,35)/t27-/m0/s1.

What are the key properties of 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid?

3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid has a molecular weight of 536.54 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methyl-methylamino]propylcarbamic acid is sourced from PubChem (CID 175784429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).