[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

C48H65F2N5O13 — CID 146256588

About [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate

[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (PubChem CID 146256588) has the molecular formula C48H65F2N5O13 and a molecular weight of 958.07 g/mol. Its IUPAC name is [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
• PubChem CID: 146256588
• Molecular Formula: C48H65F2N5O13
• Molecular Weight: 958.07 g/mol
• Exact Mass: 957.45
• IUPAC Name: [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
• SMILES: CCCC1O[C@@H]2CC3[C@@H]4C[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)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OCc2ccc(NC(=O)CCCCNC(N)=O)cc2)O1
• InChI: InChI=1S/C48H65F2N5O13/c1-6-9-40-67-38-21-30-31-20-33(49)32-19-29(57)15-16-45(32,4)47(31,50)36(58)22-46(30,5)48(38,68-40)37(59)25-65-42(62)34(18-26(2)3)54-41(61)35(23-56)55-44(64)66-24-27-11-13-28(14-12-27)53-39(60)10-7-8-17-52-43(51)63/h11-16,19,26,30-31,33-36,38,40,56,58H,6-10,17-18,20-25H2,1-5H3,(H,53,60)(H,54,61)(H,55,64)(H3,51,52,63)/t30?,31-,33-,34-,35-,36-,38+,40?,45-,46-,47-,48+/m0/s1
• InChIKey: LWZAIZSMLFPTFY-YDVOQVGESA-N
• XLogP: 3.90
• TPSA: 271.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.07
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The IUPAC name of [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate (CID 146256588) is [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is CCCC1O[C@@H]2CC3[C@@H]4C[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)COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)OCc2ccc(NC(=O)CCCCNC(N)=O)cc2)O1.

What is the InChIKey of [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

The InChIKey is LWZAIZSMLFPTFY-YDVOQVGESA-N. The full InChI is InChI=1S/C48H65F2N5O13/c1-6-9-40-67-38-21-30-31-20-33(49)32-19-29(57)15-16-45(32,4)47(31,50)36(58)22-46(30,5)48(38,68-40)37(59)25-65-42(62)34(18-26(2)3)54-41(61)35(23-56)55-44(64)66-24-27-11-13-28(14-12-27)53-39(60)10-7-8-17-52-43(51)63/h11-16,19,26,30-31,33-36,38,40,56,58H,6-10,17-18,20-25H2,1-5H3,(H,53,60)(H,54,61)(H,55,64)(H3,51,52,63)/t30?,31-,33-,34-,35-,36-,38+,40?,45-,46-,47-,48+/m0/s1.

What are the key properties of [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate?

[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate has a molecular weight of 958.07 g/mol, XLogP of 3.90, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-[[(2S)-2-[[4-[5-(carbamoylamino)pentanoylamino]phenyl]methoxycarbonylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 146256588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).