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

C38H43N3O9 — CID 161441070

IUPAC5-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
SMILESCCOC(=O)[C@H](N)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C38H43N3O9/c1-3-48-38(47)31(39)16-17-35(44)49-21-25-14-12-24(13-15-25)19-33(42)32(20-34(40)43)41-37(46)23(2)18-36(45)50-22-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-15,23,30-32H,3,16-22,39H2,1-2H3,(H2,40,43)(H,41,46)/t23-,31-,32+/m1/s1
InChIKeyVZGZBEMZAJQYCF-KPNMDXRMSA-N
MW685.77 g/mol
LogP3.25
Rot. Bonds18

About 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

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 (PubChem CID 161441070) has the molecular formula C38H43N3O9 and a molecular weight of 685.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID161441070
Molecular FormulaC38H43N3O9
Molecular Weight685.77 g/mol
Exact Mass685.30
IUPAC Name5-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
SMILESCCOC(=O)[C@H](N)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C38H43N3O9/c1-3-48-38(47)31(39)16-17-35(44)49-21-25-14-12-24(13-15-25)19-33(42)32(20-34(40)43)41-37(46)23(2)18-36(45)50-22-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-15,23,30-32H,3,16-22,39H2,1-2H3,(H2,40,43)(H,41,46)/t23-,31-,32+/m1/s1
InChIKeyVZGZBEMZAJQYCF-KPNMDXRMSA-N
XLogP3.25
TPSA194.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.77
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

5-O-[[4-[(3S)-5-amino-3-[[(2R)-4-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-2,5-dioxopentyl]phenyl]methyl] 1-O-ethyl (2R)-2-aminopentanedioate
CID 165032300
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
(4-methoxyphenyl)methyl 4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 23243405
benzyl 4-amino-5-oxooctanoate
CID 123170480
5-O-tert-butyl 1-O-ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 126640932
9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 140783783
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
1-O-benzyl 5-O-(9H-fluoren-9-ylmethyl) (2R)-2-(propan-2-yloxymethyl)pentanedioate
CID 163757826
benzyl 4-amino-5-(benzhydrylamino)-5-oxopentanoate
CID 15692489
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
benzyl (4R)-5-amino-4-(2-aminobutanoylamino)-5-oxopentanoate
CID 22814955

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](N)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is VZGZBEMZAJQYCF-KPNMDXRMSA-N. The full InChI is InChI=1S/C38H43N3O9/c1-3-48-38(47)31(39)16-17-35(44)49-21-25-14-12-24(13-15-25)19-33(42)32(20-34(40)43)41-37(46)23(2)18-36(45)50-22-30-28-10-6-4-8-26(28)27-9-5-7-11-29(27)30/h4-15,23,30-32H,3,16-22,39H2,1-2H3,(H2,40,43)(H,41,46)/t23-,31-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 685.77 g/mol, XLogP of 3.25, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161441070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).