ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate

C43H55F3N2O10 — CID 22942077

IUPACethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cc(OC)c(CN(C(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(CC(F)(F)F)C(OC)OC)c(OC)c1
InChIInChI=1S/C43H55F3N2O10/c1-8-56-39(49)19-13-14-20-57-28-22-37(52-4)33(38(23-28)53-5)25-48(36(24-43(44,45)46)41(54-6)55-7)40(50)35(21-27(2)3)47-42(51)58-26-34-31-17-11-9-15-29(31)30-16-10-12-18-32(30)34/h9-12,15-18,22-23,27,34-36,41H,8,13-14,19-21,24-26H2,1-7H3,(H,47,51)/t35-,36?/m0/s1
InChIKeyYJILKNPUQXSZKR-TYIYNAFKSA-N
MW816.91 g/mol
LogP8.04
Rot. Bonds22

About ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate

ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate (PubChem CID 22942077) has the molecular formula C43H55F3N2O10 and a molecular weight of 816.91 g/mol. Its IUPAC name is ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
PubChem CID22942077
Molecular FormulaC43H55F3N2O10
Molecular Weight816.91 g/mol
Exact Mass816.38
IUPAC Nameethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
SMILESCCOC(=O)CCCCOc1cc(OC)c(CN(C(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(CC(F)(F)F)C(OC)OC)c(OC)c1
InChIInChI=1S/C43H55F3N2O10/c1-8-56-39(49)19-13-14-20-57-28-22-37(52-4)33(38(23-28)53-5)25-48(36(24-43(44,45)46)41(54-6)55-7)40(50)35(21-27(2)3)47-42(51)58-26-34-31-17-11-9-15-29(31)30-16-10-12-18-32(30)34/h9-12,15-18,22-23,27,34-36,41H,8,13-14,19-21,24-26H2,1-7H3,(H,47,51)/t35-,36?/m0/s1
InChIKeyYJILKNPUQXSZKR-TYIYNAFKSA-N
XLogP8.04
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.91
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
The IUPAC name of ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate (CID 22942077) is ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate.
What is the SMILES notation for ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
The canonical SMILES for ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate is CCOC(=O)CCCCOc1cc(OC)c(CN(C(=O)[C@H](CC(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)C(CC(F)(F)F)C(OC)OC)c(OC)c1.
What is the InChIKey of ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
The InChIKey is YJILKNPUQXSZKR-TYIYNAFKSA-N. The full InChI is InChI=1S/C43H55F3N2O10/c1-8-56-39(49)19-13-14-20-57-28-22-37(52-4)33(38(23-28)53-5)25-48(36(24-43(44,45)46)41(54-6)55-7)40(50)35(21-27(2)3)47-42(51)58-26-34-31-17-11-9-15-29(31)30-16-10-12-18-32(30)34/h9-12,15-18,22-23,27,34-36,41H,8,13-14,19-21,24-26H2,1-7H3,(H,47,51)/t35-,36?/m0/s1.
What are the key properties of ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate has a molecular weight of 816.91 g/mol, XLogP of 8.04, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate is sourced from PubChem (CID 22942077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).