9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate

C38H44N2O8 — CID 167668714

IUPAC9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
SMILESCC(=O)COCN(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
InChIInChI=1S/C38H44N2O8/c1-24(2)33(19-36(43)47-22-34-31-12-8-6-10-29(31)30-11-7-9-13-32(30)34)37(44)39-26(4)35(42)18-27-14-16-28(17-15-27)21-48-38(45)40(5)23-46-20-25(3)41/h6-17,24,26,33-34H,18-23H2,1-5H3,(H,39,44)/t26-,33-/m0/s1
InChIKeyUGHHAXRXFKJVRC-UBOZLPQGSA-N
MW656.78 g/mol
LogP5.45
Rot. Bonds16

About 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate

9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate (PubChem CID 167668714) has the molecular formula C38H44N2O8 and a molecular weight of 656.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
PubChem CID167668714
Molecular FormulaC38H44N2O8
Molecular Weight656.78 g/mol
Exact Mass656.31
IUPAC Name9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate
SMILESCC(=O)COCN(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1
InChIInChI=1S/C38H44N2O8/c1-24(2)33(19-36(43)47-22-34-31-12-8-6-10-29(31)30-11-7-9-13-32(30)34)37(44)39-26(4)35(42)18-27-14-16-28(17-15-27)21-48-38(45)40(5)23-46-20-25(3)41/h6-17,24,26,33-34H,18-23H2,1-5H3,(H,39,44)/t26-,33-/m0/s1
InChIKeyUGHHAXRXFKJVRC-UBOZLPQGSA-N
XLogP5.45
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 140783783
(2R)-4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-propan-2-ylbutanoic acid
CID 159963663
benzyl (3S)-4-methyl-3-[[(2S)-3-oxobutan-2-yl]carbamoyl]pentanoate
CID 157458370
5-O-[[4-[(3S)-5-amino-3-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-2,5-dioxopentyl]phenyl]methyl] 1-O-ethyl (2R)-2-aminopentanedioate
CID 161441070
4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate
CID 167704359
(2S)-2-[[(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]butanedioic acid
CID 175747681
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
benzyl (2S,3S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]amino]-3-methylpentanoate
CID 100954368
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
benzyl (3S)-3-[[(2S)-5-benzyl-3-oxo-6,6-di(propan-2-yloxy)hexan-2-yl]carbamoyl]-4-methylpentanoate
CID 167569974
(4S)-4-amino-5-[4-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxobutyl]phenyl]-2,2-dimethylpentanoic acid
CID 159735465

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate (CID 167668714) is 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate is CC(=O)COCN(C)C(=O)OCc1ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate?
The InChIKey is UGHHAXRXFKJVRC-UBOZLPQGSA-N. The full InChI is InChI=1S/C38H44N2O8/c1-24(2)33(19-36(43)47-22-34-31-12-8-6-10-29(31)30-11-7-9-13-32(30)34)37(44)39-26(4)35(42)18-27-14-16-28(17-15-27)21-48-38(45)40(5)23-46-20-25(3)41/h6-17,24,26,33-34H,18-23H2,1-5H3,(H,39,44)/t26-,33-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate?
9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate has a molecular weight of 656.78 g/mol, XLogP of 5.45, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (3S)-4-methyl-3-[[(2S)-4-[4-[[methyl(2-oxopropoxymethyl)carbamoyl]oxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]pentanoate is sourced from PubChem (CID 167668714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).