9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C28H34N4O5 — CID 175704313

IUPAC9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(N)=O
InChIInChI=1S/C28H34N4O5/c1-17(2)14-23(26(34)30-15-25(29)33)31-27(35)24-12-7-13-32(24)28(36)37-16-22-20-10-5-3-8-18(20)19-9-4-6-11-21(19)22/h3-6,8-11,17,22-24H,7,12-16H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)/t23-,24-/m0/s1
InChIKeyIXIMSPNESMHVNJ-ZEQRLZLVSA-N
MW506.60 g/mol
LogP2.53
Rot. Bonds9

About 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 175704313) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID175704313
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(N)=O
InChIInChI=1S/C28H34N4O5/c1-17(2)14-23(26(34)30-15-25(29)33)31-27(35)24-12-7-13-32(24)28(36)37-16-22-20-10-5-3-8-18(20)19-9-4-6-11-21(19)22/h3-6,8-11,17,22-24H,7,12-16H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)/t23-,24-/m0/s1
InChIKeyIXIMSPNESMHVNJ-ZEQRLZLVSA-N
XLogP2.53
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl (2S)-2-[[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67892308
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-(4-phenylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 4979381
(2S,3S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 87827053
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid
CID 175746976
(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
CID 175834844
(2S)-1-[(2S)-2-[[(9H-fluoren-9-ylmethoxycarbonylamino)-propan-2-ylcarbamoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 71662106
(2R)-2-[[(2R)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoic acid
CID 71420830
(2S)-2-[[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carbonyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175871850
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484
tert-butyl (2S)-2-[[(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-(propan-2-ylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151307988
9H-fluoren-9-ylmethyl (2S)-2-[[2-(methylamino)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59454334

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 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) is 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCC(N)=O.
What is the InChIKey of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IXIMSPNESMHVNJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-17(2)14-23(26(34)30-15-25(29)33)31-27(35)24-12-7-13-32(24)28(36)37-16-22-20-10-5-3-8-18(20)19-9-4-6-11-21(19)22/h3-6,8-11,17,22-24H,7,12-16H2,1-2H3,(H2,29,33)(H,30,34)(H,31,35)/t23-,24-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175704313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).