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

C43H50N4O10 — CID 165032300

IUPAC5-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
SMILESCCOC(=O)[C@H](N)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C43H50N4O10/c1-3-55-42(53)34(44)18-19-40(51)56-24-28-16-14-27(15-17-28)22-37(48)35(23-39(45)50)46-41(52)26(2)21-38(49)36-13-8-20-47(36)43(54)57-25-33-31-11-6-4-9-29(31)30-10-5-7-12-32(30)33/h4-7,9-12,14-17,26,33-36H,3,8,13,18-25,44H2,1-2H3,(H2,45,50)(H,46,52)/t26-,34-,35+,36+/m1/s1
InChIKeyMVTGNQKTPXMTHA-QFMIHTMPSA-N
MW782.89 g/mol
LogP3.88
Rot. Bonds19

About 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

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 (PubChem CID 165032300) has the molecular formula C43H50N4O10 and a molecular weight of 782.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID165032300
Molecular FormulaC43H50N4O10
Molecular Weight782.89 g/mol
Exact Mass782.35
IUPAC Name5-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
SMILESCCOC(=O)[C@H](N)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C43H50N4O10/c1-3-55-42(53)34(44)18-19-40(51)56-24-28-16-14-27(15-17-28)22-37(48)35(23-39(45)50)46-41(52)26(2)21-38(49)36-13-8-20-47(36)43(54)57-25-33-31-11-6-4-9-29(31)30-10-5-7-12-32(30)33/h4-7,9-12,14-17,26,33-36H,3,8,13,18-25,44H2,1-2H3,(H2,45,50)(H,46,52)/t26-,34-,35+,36+/m1/s1
InChIKeyMVTGNQKTPXMTHA-QFMIHTMPSA-N
XLogP3.88
TPSA214.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.89
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175704313
4-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]oxymethyl]benzoic acid
CID 10254180
1-O-(9H-fluoren-9-ylmethyl) 2-O-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 16663740
9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
methyl (2S)-1-[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131715717
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-4-amino-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 175971282
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
9H-fluoren-9-ylmethyl 2-[(4R)-4-methoxy-2-[(2-oxo-2-phenylmethoxyethyl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70828037

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](N)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@@H]2CCCN2C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is MVTGNQKTPXMTHA-QFMIHTMPSA-N. The full InChI is InChI=1S/C43H50N4O10/c1-3-55-42(53)34(44)18-19-40(51)56-24-28-16-14-27(15-17-28)22-37(48)35(23-39(45)50)46-41(52)26(2)21-38(49)36-13-8-20-47(36)43(54)57-25-33-31-11-6-4-9-29(31)30-10-5-7-12-32(30)33/h4-7,9-12,14-17,26,33-36H,3,8,13,18-25,44H2,1-2H3,(H2,45,50)(H,46,52)/t26-,34-,35+,36+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 782.89 g/mol, XLogP of 3.88, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165032300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).