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

C49H66F3N3O11 — CID 139939184

IUPACethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C(CC(F)(F)F)C(OC)OC)c(OC)c1
InChIInChI=1S/C49H66F3N3O11/c1-11-64-42(56)22-16-17-23-65-31-25-40(60-7)36(41(26-31)61-8)28-55(39(27-49(50,51)52)46(62-9)63-10)45(58)38(24-30(2)3)53-44(57)43(48(4,5)6)54-47(59)66-29-37-34-20-14-12-18-32(34)33-19-13-15-21-35(33)37/h12-15,18-21,25-26,30,37-39,43,46H,11,16-17,22-24,27-29H2,1-10H3,(H,53,57)(H,54,59)/t38-,39?,43+/m0/s1
InChIKeyGBWFKCRSIVBQDN-CNVMDVFESA-N
MW930.07 g/mol
LogP8.57
Rot. Bonds24

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

ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate (PubChem CID 139939184) has the molecular formula C49H66F3N3O11 and a molecular weight of 930.07 g/mol. Its IUPAC name is ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
PubChem CID139939184
Molecular FormulaC49H66F3N3O11
Molecular Weight930.07 g/mol
Exact Mass929.46
IUPAC Nameethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C(CC(F)(F)F)C(OC)OC)c(OC)c1
InChIInChI=1S/C49H66F3N3O11/c1-11-64-42(56)22-16-17-23-65-31-25-40(60-7)36(41(26-31)61-8)28-55(39(27-49(50,51)52)46(62-9)63-10)45(58)38(24-30(2)3)53-44(57)43(48(4,5)6)54-47(59)66-29-37-34-20-14-12-18-32(34)33-19-13-15-21-35(33)37/h12-15,18-21,25-26,30,37-39,43,46H,11,16-17,22-24,27-29H2,1-10H3,(H,53,57)(H,54,59)/t38-,39?,43+/m0/s1
InChIKeyGBWFKCRSIVBQDN-CNVMDVFESA-N
XLogP8.57
TPSA160.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.07
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate (CID 139939184) is ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-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)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)(C)C)C(CC(F)(F)F)C(OC)OC)c(OC)c1.
What is the InChIKey of ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
The InChIKey is GBWFKCRSIVBQDN-CNVMDVFESA-N. The full InChI is InChI=1S/C49H66F3N3O11/c1-11-64-42(56)22-16-17-23-65-31-25-40(60-7)36(41(26-31)61-8)28-55(39(27-49(50,51)52)46(62-9)63-10)45(58)38(24-30(2)3)53-44(57)43(48(4,5)6)54-47(59)66-29-37-34-20-14-12-18-32(34)33-19-13-15-21-35(33)37/h12-15,18-21,25-26,30,37-39,43,46H,11,16-17,22-24,27-29H2,1-10H3,(H,53,57)(H,54,59)/t38-,39?,43+/m0/s1.
What are the key properties of ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate has a molecular weight of 930.07 g/mol, XLogP of 8.57, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate is sourced from PubChem (CID 139939184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).