[4-(methylamino)phenyl]methyl N-[[(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]carbamate

C31H28N4O8 — CID 165141093

About [4-(methylamino)phenyl]methyl N-[[(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]carbamate

[4-(methylamino)phenyl]methyl N-[[(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]carbamate (PubChem CID 165141093) has the molecular formula C31H28N4O8 and a molecular weight of 584.59 g/mol. Its IUPAC name is [4-(methylamino)phenyl]methyl N-[[(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]carbamate.

Molecular Properties

• Compound Name: [4-(methylamino)phenyl]methyl N-[[(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]carbamate
• PubChem CID: 165141093
• Molecular Formula: C31H28N4O8
• Molecular Weight: 584.59 g/mol
• Exact Mass: 584.19
• IUPAC Name: [4-(methylamino)phenyl]methyl N-[[(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]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC)cc1)OCO3
• InChI: InChI=1S/C31H28N4O8/c1-3-31(39)22-9-24-27-20(12-35(24)28(36)21(22)14-40-29(31)37)19(18-8-25-26(43-15-42-25)10-23(18)34-27)11-33-30(38)41-13-16-4-6-17(32-2)7-5-16/h4-10,32,39H,3,11-15H2,1-2H3,(H,33,38)/t31-/m0/s1
• InChIKey: PIEMPKWEPUHRJN-HKBQPEDESA-N
• XLogP: 3.28
• TPSA: 150.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)phenyl]methyl N-[[(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]carbamate?

The IUPAC name of [4-(methylamino)phenyl]methyl N-[[(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]carbamate (CID 165141093) is [4-(methylamino)phenyl]methyl N-[[(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]carbamate.

What is the SMILES notation for [4-(methylamino)phenyl]methyl N-[[(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]carbamate?

The canonical SMILES for [4-(methylamino)phenyl]methyl N-[[(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]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNC(=O)OCc1ccc(NC)cc1)OCO3.

What is the InChIKey of [4-(methylamino)phenyl]methyl N-[[(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]carbamate?

The InChIKey is PIEMPKWEPUHRJN-HKBQPEDESA-N. The full InChI is InChI=1S/C31H28N4O8/c1-3-31(39)22-9-24-27-20(12-35(24)28(36)21(22)14-40-29(31)37)19(18-8-25-26(43-15-42-25)10-23(18)34-27)11-33-30(38)41-13-16-4-6-17(32-2)7-5-16/h4-10,32,39H,3,11-15H2,1-2H3,(H,33,38)/t31-/m0/s1.

What are the key properties of [4-(methylamino)phenyl]methyl N-[[(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]carbamate?

[4-(methylamino)phenyl]methyl N-[[(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]carbamate has a molecular weight of 584.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(methylamino)phenyl]methyl N-[[(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]carbamate is sourced from PubChem (CID 165141093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).