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

C41H51F3N2O10 — CID 22942067

IUPAC5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid
SMILESCOc1cc(OCCCCC(=O)O)cc(OC)c1CN(C(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(CC(F)(F)F)C(OC)OC
InChIInChI=1S/C41H51F3N2O10/c1-25(2)19-33(45-40(50)56-24-32-29-15-9-7-13-27(29)28-14-8-10-16-30(28)32)38(49)46(34(22-41(42,43)44)39(53-5)54-6)23-31-35(51-3)20-26(21-36(31)52-4)55-18-12-11-17-37(47)48/h7-10,13-16,20-21,25,32-34,39H,11-12,17-19,22-24H2,1-6H3,(H,45,50)(H,47,48)/t33-,34?/m0/s1
InChIKeyWUEIOTSAAGWGAR-CDRRMRQFSA-N
MW788.86 g/mol
LogP7.56
Rot. Bonds21

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

5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid (PubChem CID 22942067) has the molecular formula C41H51F3N2O10 and a molecular weight of 788.86 g/mol. Its IUPAC name is 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid
PubChem CID22942067
Molecular FormulaC41H51F3N2O10
Molecular Weight788.86 g/mol
Exact Mass788.35
IUPAC Name5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid
SMILESCOc1cc(OCCCCC(=O)O)cc(OC)c1CN(C(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(CC(F)(F)F)C(OC)OC
InChIInChI=1S/C41H51F3N2O10/c1-25(2)19-33(45-40(50)56-24-32-29-15-9-7-13-27(29)28-14-8-10-16-30(28)32)38(49)46(34(22-41(42,43)44)39(53-5)54-6)23-31-35(51-3)20-26(21-36(31)52-4)55-18-12-11-17-37(47)48/h7-10,13-16,20-21,25,32-34,39H,11-12,17-19,22-24H2,1-6H3,(H,45,50)(H,47,48)/t33-,34?/m0/s1
InChIKeyWUEIOTSAAGWGAR-CDRRMRQFSA-N
XLogP7.56
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-[[2,6-dimethoxy-4-(5-oxohexoxy)phenyl]methyl-propan-2-ylamino]-1-oxopropan-2-yl]carbamate
CID 91369201
9H-fluoren-9-ylmethyl N-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methyl]carbamate
CID 71171472
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2R)-1-[[2,4-di(docosoxy)phenyl]methyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 71579110
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
9H-fluoren-9-ylmethyl N-[2-[[4-(5-amino-5-oxopentoxy)-2,6-dimethoxyphenyl]methylamino]-2-oxoethyl]carbamate
CID 90005027
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoyl]-[(2,4,6-trimethoxyphenyl)methyl]amino]acetic acid
CID 102186861
4-[4-[(R)-(9H-fluoren-9-ylmethoxycarbonylamino)-(4-methoxyphenyl)methyl]phenoxy]butanoic acid
CID 95565900
9H-fluoren-9-ylmethyl N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 2426822
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-hydroxyamino]-3,3-dimethyl-2-propan-2-ylbutanoic acid
CID 118536535
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
CID 93478024
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
9H-fluoren-9-ylmethyl N-[(2R)-1-chloro-4-methyl-1-oxopentan-2-yl]carbamate
CID 56777281

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid?
The IUPAC name of 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid (CID 22942067) is 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid?
The canonical SMILES for 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid is COc1cc(OCCCCC(=O)O)cc(OC)c1CN(C(=O)[C@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(CC(F)(F)F)C(OC)OC.
What is the InChIKey of 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid?
The InChIKey is WUEIOTSAAGWGAR-CDRRMRQFSA-N. The full InChI is InChI=1S/C41H51F3N2O10/c1-25(2)19-33(45-40(50)56-24-32-29-15-9-7-13-27(29)28-14-8-10-16-30(28)32)38(49)46(34(22-41(42,43)44)39(53-5)54-6)23-31-35(51-3)20-26(21-36(31)52-4)55-18-12-11-17-37(47)48/h7-10,13-16,20-21,25,32-34,39H,11-12,17-19,22-24H2,1-6H3,(H,45,50)(H,47,48)/t33-,34?/m0/s1.
What are the key properties of 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid?
5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid has a molecular weight of 788.86 g/mol, XLogP of 7.56, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]-(4,4,4-trifluoro-1,1-dimethoxybutan-2-yl)amino]methyl]-3,5-dimethoxyphenoxy]pentanoic acid is sourced from PubChem (CID 22942067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).