(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid

C35H34N4O6 — CID 70869681

IUPAC(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)O)cc1
InChIInChI=1S/C35H34N4O6/c1-21(37-34(42)45-32-28-10-4-2-8-26(28)27-9-3-5-11-29(27)32)33(41)38-24-14-12-22(13-15-24)19-25-16-17-30(39(25)35(43)44)31(40)23-7-6-18-36-20-23/h2-15,18,20-21,25,30-32,40H,16-17,19H2,1H3,(H,37,42)(H,38,41)(H,43,44)/t21-,25-,30+,31+/m0/s1
InChIKeyONTNUGQVYUQWPS-ZBUNTEAJSA-N
MW606.68 g/mol
LogP5.69
Rot. Bonds8

About (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid

(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 70869681) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID70869681
Molecular FormulaC35H34N4O6
Molecular Weight606.68 g/mol
Exact Mass606.25
IUPAC Name(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)O)cc1
InChIInChI=1S/C35H34N4O6/c1-21(37-34(42)45-32-28-10-4-2-8-26(28)27-9-3-5-11-29(27)32)33(41)38-24-14-12-22(13-15-24)19-25-16-17-30(39(25)35(43)44)31(40)23-7-6-18-36-20-23/h2-15,18,20-21,25,30-32,40H,16-17,19H2,1H3,(H,37,42)(H,38,41)(H,43,44)/t21-,25-,30+,31+/m0/s1
InChIKeyONTNUGQVYUQWPS-ZBUNTEAJSA-N
XLogP5.69
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.68
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58125229
(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
CID 70869679
(2S,5R)-2-[[3-bromo-4-[[(4R)-2-bromo-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
CID 70869678
9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 67117093
[4-[[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]phenyl]carbamic acid
CID 146417938
(2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-5-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-1-carboxylic acid
CID 67972110
(2S,5R)-2-[[4-[2-(2-amino-1,3-thiazol-4-yl)propanoylamino]phenyl]methyl]-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-(3-fluorophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 88855698
(2R,5S)-2-[[6-(tert-butylamino)-3-pyridinyl]-hydroxymethyl]-5-[[4-(dimethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxylic acid
CID 70655897
tert-butyl (2R,5S)-2-[(R)-hydroxy(phenyl)methyl]-5-[[4-[[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carbonyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58126657
9H-fluoren-9-ylmethyl 4-methyl-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]methyl]piperazin-4-ium-1-carboxylate bromide
CID 175923576
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid (CID 70869681) is (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid is C[C@H](NC(=O)OC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is ONTNUGQVYUQWPS-ZBUNTEAJSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-21(37-34(42)45-32-28-10-4-2-8-26(28)27-9-3-5-11-29(27)32)33(41)38-24-14-12-22(13-15-24)19-25-16-17-30(39(25)35(43)44)31(40)23-7-6-18-36-20-23/h2-15,18,20-21,25,30-32,40H,16-17,19H2,1H3,(H,37,42)(H,38,41)(H,43,44)/t21-,25-,30+,31+/m0/s1.
What are the key properties of (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
(2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 606.68 g/mol, XLogP of 5.69, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[[4-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 70869681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).