2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide

C30H36FN3O3S — CID 488076

IUPAC2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)F)N)O
InChIInChI=1S/C30H36FN3O3S/c1-30(2,3)34-28(36)24-12-8-7-11-21(24)18-27(35)26(17-20-9-5-4-6-10-20)33-29(37)25(32)19-38-23-15-13-22(31)14-16-23/h4-16,25-27,35H,17-19,32H2,1-3H3,(H,33,37)(H,34,36)/t25-,26+,27-/m1/s1
InChIKeySLCOBYTYGKQPLA-KWXIBIRDSA-N
MW537.70 g/mol
LogP4.60
Rot. Bonds12

About 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide

2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide (PubChem CID 488076) has the molecular formula C30H36FN3O3S and a molecular weight of 537.70 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide
PubChem CID488076
Molecular FormulaC30H36FN3O3S
Molecular Weight537.70 g/mol
Exact Mass537.25
IUPAC Name2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)F)N)O
InChIInChI=1S/C30H36FN3O3S/c1-30(2,3)34-28(36)24-12-8-7-11-21(24)18-27(35)26(17-20-9-5-4-6-10-20)33-29(37)25(32)19-38-23-15-13-22(31)14-16-23/h4-16,25-27,35H,17-19,32H2,1-3H3,(H,33,37)(H,34,36)/t25-,26+,27-/m1/s1
InChIKeySLCOBYTYGKQPLA-KWXIBIRDSA-N
XLogP4.60
TPSA130.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity735

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.70
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide?
The IUPAC name of 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide (CID 488076) is 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-hydroxy-4-phenylbutyl]-N-tert-butylbenzamide.
What is the SMILES notation for 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide?
The canonical SMILES for 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide is CC(C)(C)NC(=O)C1=CC=CC=C1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CSC3=CC=C(C=C3)F)N)O.
What is the InChIKey of 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide?
The InChIKey is SLCOBYTYGKQPLA-KWXIBIRDSA-N. The full InChI is InChI=1S/C30H36FN3O3S/c1-30(2,3)34-28(36)24-12-8-7-11-21(24)18-27(35)26(17-20-9-5-4-6-10-20)33-29(37)25(32)19-38-23-15-13-22(31)14-16-23/h4-16,25-27,35H,17-19,32H2,1-3H3,(H,33,37)(H,34,36)/t25-,26+,27-/m1/s1.
What are the key properties of 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide?
2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide has a molecular weight of 537.70 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[(2S)-2-amino-3-(4-fluorophenyl)sulfanyl-propanoyl]amino]-2-hydroxy-4-phenyl-butyl]-N-tert-butyl-benzamide is sourced from PubChem (CID 488076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).