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

C32H37FN4O5 — CID 66924500

IUPACtert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H37FN4O5/c1-20(35-30(40)25-9-5-6-10-26(25)33)29(39)36-23-13-11-21(12-14-23)18-24-15-16-27(28(38)22-8-7-17-34-19-22)37(24)31(41)42-32(2,3)4/h5-14,17,19-20,24,27-28,38H,15-16,18H2,1-4H3,(H,35,40)(H,36,39)/t20-,24-,27+,28+/m0/s1
InChIKeyJTEUZPRXZIPVGU-IFYLAKELSA-N
MW576.67 g/mol
LogP5.02
Rot. Bonds8

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

tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 66924500) has the molecular formula C32H37FN4O5 and a molecular weight of 576.67 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID66924500
Molecular FormulaC32H37FN4O5
Molecular Weight576.67 g/mol
Exact Mass576.27
IUPAC Nametert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H37FN4O5/c1-20(35-30(40)25-9-5-6-10-26(25)33)29(39)36-23-13-11-21(12-14-23)18-24-15-16-27(28(38)22-8-7-17-34-19-22)37(24)31(41)42-32(2,3)4/h5-14,17,19-20,24,27-28,38H,15-16,18H2,1-4H3,(H,35,40)(H,36,39)/t20-,24-,27+,28+/m0/s1
InChIKeyJTEUZPRXZIPVGU-IFYLAKELSA-N
XLogP5.02
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (CID 66924500) is tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is C[C@H](NC(=O)c1ccccc1F)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JTEUZPRXZIPVGU-IFYLAKELSA-N. The full InChI is InChI=1S/C32H37FN4O5/c1-20(35-30(40)25-9-5-6-10-26(25)33)29(39)36-23-13-11-21(12-14-23)18-24-15-16-27(28(38)22-8-7-17-34-19-22)37(24)31(41)42-32(2,3)4/h5-14,17,19-20,24,27-28,38H,15-16,18H2,1-4H3,(H,35,40)(H,36,39)/t20-,24-,27+,28+/m0/s1.
What are the key properties of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 576.67 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(2-fluorobenzoyl)amino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66924500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).