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

C50H68F3N3O11 — CID 54032124

IUPACethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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(C)(OC)OC)c(OC)c1
InChIInChI=1S/C50H68F3N3O11/c1-12-65-43(57)23-17-18-24-66-32-26-40(61-8)37(41(27-32)62-9)29-56(42(28-50(51,52)53)49(7,63-10)64-11)46(59)39(25-31(2)3)54-45(58)44(48(4,5)6)55-47(60)67-30-38-35-21-15-13-19-33(35)34-20-14-16-22-36(34)38/h13-16,19-22,26-27,31,38-39,42,44H,12,17-18,23-25,28-30H2,1-11H3,(H,54,58)(H,55,60)/t39-,42?,44+/m0/s1
InChIKeyLGIOCAVYHYCADO-ZQUYJHDESA-N
MW944.10 g/mol
LogP8.96
Rot. Bonds24

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

ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate (PubChem CID 54032124) has the molecular formula C50H68F3N3O11 and a molecular weight of 944.10 g/mol. Its IUPAC name is ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate
PubChem CID54032124
Molecular FormulaC50H68F3N3O11
Molecular Weight944.10 g/mol
Exact Mass943.48
IUPAC Nameethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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(C)(OC)OC)c(OC)c1
InChIInChI=1S/C50H68F3N3O11/c1-12-65-43(57)23-17-18-24-66-32-26-40(61-8)37(41(27-32)62-9)29-56(42(28-50(51,52)53)49(7,63-10)64-11)46(59)39(25-31(2)3)54-45(58)44(48(4,5)6)55-47(60)67-30-38-35-21-15-13-19-33(35)34-20-14-16-22-36(34)38/h13-16,19-22,26-27,31,38-39,42,44H,12,17-18,23-25,28-30H2,1-11H3,(H,54,58)(H,55,60)/t39-,42?,44+/m0/s1
InChIKeyLGIOCAVYHYCADO-ZQUYJHDESA-N
XLogP8.96
TPSA160.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.10
LogP ≤ 58.96
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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate (CID 54032124) is ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-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(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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
The InChIKey is LGIOCAVYHYCADO-ZQUYJHDESA-N. The full InChI is InChI=1S/C50H68F3N3O11/c1-12-65-43(57)23-17-18-24-66-32-26-40(61-8)37(41(27-32)62-9)29-56(42(28-50(51,52)53)49(7,63-10)64-11)46(59)39(25-31(2)3)54-45(58)44(48(4,5)6)55-47(60)67-30-38-35-21-15-13-19-33(35)34-20-14-16-22-36(34)38/h13-16,19-22,26-27,31,38-39,42,44H,12,17-18,23-25,28-30H2,1-11H3,(H,54,58)(H,55,60)/t39-,42?,44+/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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate?
ethyl 5-[4-[[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate has a molecular weight of 944.10 g/mol, XLogP of 8.96, 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]-(1,1,1-trifluoro-4,4-dimethoxypentan-3-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoate is sourced from PubChem (CID 54032124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).