[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate

C40H52F2N4O9 — CID 146256464

About [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate (PubChem CID 146256464) has the molecular formula C40H52F2N4O9 and a molecular weight of 770.87 g/mol. Its IUPAC name is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate
• PubChem CID: 146256464
• Molecular Formula: C40H52F2N4O9
• Molecular Weight: 770.87 g/mol
• Exact Mass: 770.37
• IUPAC Name: [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate
• SMILES: CCCC1O[C@@H]2CC3C4CC[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)CCCCNC(N)=O)cc2)O1
• InChI: InChI=1S/C40H52F2N4O9/c1-4-7-34-54-32-19-27-26-13-14-29(41)28-18-25(47)15-16-37(28,2)39(26,42)30(48)20-38(27,3)40(32,55-34)31(49)21-45-36(52)53-22-23-9-11-24(12-10-23)46-33(50)8-5-6-17-44-35(43)51/h9-12,15-16,18,26-27,29-30,32,34,48H,4-8,13-14,17,19-22H2,1-3H3,(H,45,52)(H,46,50)(H3,43,44,51)/t26?,27?,29-,30-,32+,34?,37-,38-,39-,40+/m0/s1
• InChIKey: MQUWPIYBNAZNHZ-RHKVNQQUSA-N
• XLogP: 4.86
• TPSA: 195.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.87
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate?

The IUPAC name of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate (CID 146256464) is [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate?

The canonical SMILES for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate is CCCC1O[C@@H]2CC3C4CC[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)CCCCNC(N)=O)cc2)O1.

What is the InChIKey of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate?

The InChIKey is MQUWPIYBNAZNHZ-RHKVNQQUSA-N. The full InChI is InChI=1S/C40H52F2N4O9/c1-4-7-34-54-32-19-27-26-13-14-29(41)28-18-25(47)15-16-37(28,2)39(26,42)30(48)20-38(27,3)40(32,55-34)31(49)21-45-36(52)53-22-23-9-11-24(12-10-23)46-33(50)8-5-6-17-44-35(43)51/h9-12,15-16,18,26-27,29-30,32,34,48H,4-8,13-14,17,19-22H2,1-3H3,(H,45,52)(H,46,50)(H3,43,44,51)/t26?,27?,29-,30-,32+,34?,37-,38-,39-,40+/m0/s1.

What are the key properties of [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate?

[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate has a molecular weight of 770.87 g/mol, XLogP of 4.86, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl N-[2-[(4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.9.0.02,9.04,8.013,18]henicosa-14,17-dien-8-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 146256464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).