(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid

C32H37FN4O5 — CID 66924451

IUPAC(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@]2(C(C)(C)C)CC[C@H]([C@H](O)c3cccnc3)N2C(=O)O)cc1
InChIInChI=1S/C32H37FN4O5/c1-20(35-29(40)24-9-5-6-10-25(24)33)28(39)36-23-13-11-21(12-14-23)18-32(31(2,3)4)16-15-26(37(32)30(41)42)27(38)22-8-7-17-34-19-22/h5-14,17,19-20,26-27,38H,15-16,18H2,1-4H3,(H,35,40)(H,36,39)(H,41,42)/t20-,26+,27+,32-/m0/s1
InChIKeyJYYZALSIJVQTNM-ZABFCITGSA-N
MW576.67 g/mol
LogP5.18
Rot. Bonds8

About (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid

(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 66924451) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
PubChem CID66924451
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC Name(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid
SMILESC[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@]2(C(C)(C)C)CC[C@H]([C@H](O)c3cccnc3)N2C(=O)O)cc1
InChIInChI=1S/C32H37FN4O5/c1-20(35-29(40)24-9-5-6-10-25(24)33)28(39)36-23-13-11-21(12-14-23)18-32(31(2,3)4)16-15-26(37(32)30(41)42)27(38)22-8-7-17-34-19-22/h5-14,17,19-20,26-27,38H,15-16,18H2,1-4H3,(H,35,40)(H,36,39)(H,41,42)/t20-,26+,27+,32-/m0/s1
InChIKeyJYYZALSIJVQTNM-ZABFCITGSA-N
XLogP5.18
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid (CID 66924451) is (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid is C[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@]2(C(C)(C)C)CC[C@H]([C@H](O)c3cccnc3)N2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is JYYZALSIJVQTNM-ZABFCITGSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-20(35-29(40)24-9-5-6-10-25(24)33)28(39)36-23-13-11-21(12-14-23)18-32(31(2,3)4)16-15-26(37(32)30(41)42)27(38)22-8-7-17-34-19-22/h5-14,17,19-20,26-27,38H,15-16,18H2,1-4H3,(H,35,40)(H,36,39)(H,41,42)/t20-,26+,27+,32-/m0/s1.
What are the key properties of (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid?
(2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 576.67 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66924451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).