[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C32H37F4N5O5 — CID 73426306

IUPAC[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21
InChIInChI=1S/C32H37F4N5O5/c1-17(2)24(37)31(45)46-16-41-26-21(9-6-10-23(26)33)25(19-7-4-3-5-8-19)39-28(30(41)44)40-29(43)20(13-14-32(34,35)36)22(27(38)42)15-18-11-12-18/h3-10,17-18,20,22,24,28H,11-16,37H2,1-2H3,(H2,38,42)(H,40,43)/t20-,22+,24+,28-/m1/s1
InChIKeyDOUAFKRVLBELOZ-VVFDFAJGSA-N
MW647.67 g/mol
LogP3.80
Rot. Bonds13

About [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 73426306) has the molecular formula C32H37F4N5O5 and a molecular weight of 647.67 g/mol. Its IUPAC name is [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
PubChem CID73426306
Molecular FormulaC32H37F4N5O5
Molecular Weight647.67 g/mol
Exact Mass647.27
IUPAC Name[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21
InChIInChI=1S/C32H37F4N5O5/c1-17(2)24(37)31(45)46-16-41-26-21(9-6-10-23(26)33)25(19-7-4-3-5-8-19)39-28(30(41)44)40-29(43)20(13-14-32(34,35)36)22(27(38)42)15-18-11-12-18/h3-10,17-18,20,22,24,28H,11-16,37H2,1-2H3,(H2,38,42)(H,40,43)/t20-,22+,24+,28-/m1/s1
InChIKeyDOUAFKRVLBELOZ-VVFDFAJGSA-N
XLogP3.80
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.67
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 73426306) is [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21.
What is the InChIKey of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is DOUAFKRVLBELOZ-VVFDFAJGSA-N. The full InChI is InChI=1S/C32H37F4N5O5/c1-17(2)24(37)31(45)46-16-41-26-21(9-6-10-23(26)33)25(19-7-4-3-5-8-19)39-28(30(41)44)40-29(43)20(13-14-32(34,35)36)22(27(38)42)15-18-11-12-18/h3-10,17-18,20,22,24,28H,11-16,37H2,1-2H3,(H2,38,42)(H,40,43)/t20-,22+,24+,28-/m1/s1.
What are the key properties of [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?
[(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 647.67 g/mol, XLogP of 3.80, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2R)-2-[(2S)-1-amino-3-cyclopropyl-1-oxopropan-2-yl]-5,5,5-trifluoropentanoyl]amino]-9-fluoro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 73426306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).