9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C41H36N4O7 — CID 172594670

About 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 172594670) has the molecular formula C41H36N4O7 and a molecular weight of 696.76 g/mol. Its IUPAC name is 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 172594670
• Molecular Formula: C41H36N4O7
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.26
• IUPAC Name: 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)N(C)C(=O)OC3c4ccccc4-c4ccccc43)c3c1c2CCC3
• InChI: InChI=1S/C41H36N4O7/c1-4-41(50)30-18-33-35-28(19-45(33)38(47)29(30)20-51-39(41)48)24-14-9-15-27-31(16-17-32(42-35)34(24)27)43-37(46)21(2)44(3)40(49)52-36-25-12-7-5-10-22(25)23-11-6-8-13-26(23)36/h5-8,10-13,16-18,21,36,50H,4,9,14-15,19-20H2,1-3H3,(H,43,46)/t21-,41-/m0/s1
• InChIKey: BLELQMRRUZESBA-NHWBYDEVSA-N
• XLogP: 5.73
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 172594670) is 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(NC(=O)[C@H](C)N(C)C(=O)OC3c4ccccc4-c4ccccc43)c3c1c2CCC3.

What is the InChIKey of 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is BLELQMRRUZESBA-NHWBYDEVSA-N. The full InChI is InChI=1S/C41H36N4O7/c1-4-41(50)30-18-33-35-28(19-45(33)38(47)29(30)20-51-39(41)48)24-14-9-15-27-31(16-17-32(42-35)34(24)27)43-37(46)21(2)44(3)40(49)52-36-25-12-7-5-10-22(25)23-11-6-8-13-26(23)36/h5-8,10-13,16-18,21,36,50H,4,9,14-15,19-20H2,1-3H3,(H,43,46)/t21-,41-/m0/s1.

What are the key properties of 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 696.76 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-yl N-[(2S)-1-[[(10S)-10-ethyl-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 172594670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).