[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
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[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
SMILESCCCC1O[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
InChIInChI=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
InChIKeyLWZAIZSMLFPTFY-YDVOQVGESA-N
MW958.07 g/mol
LogP3.90
Rot. Bonds20
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).
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Sources
- PubChem CID 146256588 — identifiers, structure, computed properties (public domain)
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