(2S)-2-[[(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]methylamino]-3-methylbutanoic acid

C₃₂H₃₇F₄N₅O₅ — CID 122636416

About (2S)-2-[[(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]methylamino]-3-methylbutanoic acid

(2S)-2-[[(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]methylamino]-3-methylbutanoic acid (PubChem CID 122636416) has the molecular formula C₃₂H₃₇F₄N₅O₅ and a molecular weight of 647.67 g/mol. Its IUPAC name is (2S)-2-[[(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]methylamino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(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]methylamino]-3-methylbutanoic acid
• PubChem CID: 122636416
• Molecular Formula: C₃₂H₃₇F₄N₅O₅
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.27
• IUPAC Name: (2S)-2-[[(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]methylamino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21)C(=O)O
• InChI: InChI=1S/C32H37F4N5O5/c1-17(2)24(31(45)46)38-16-41-26-21(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(37)42)15-18-11-12-18/h3-10,17-18,20,22,24,28,38H,11-16H2,1-2H3,(H2,37,42)(H,40,43)(H,45,46)/t20-,22+,24+,28-/m1/s1
• InChIKey: KKNZESVRCFCIFF-VVFDFAJGSA-N
• XLogP: 3.97
• TPSA: 154.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(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]methylamino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(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]methylamino]-3-methylbutanoic acid (CID 122636416) is (2S)-2-[[(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]methylamino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(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]methylamino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(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]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@H](CC2CC2)C(N)=O)N=C(c2ccccc2)c2cccc(F)c21)C(=O)O.

What is the InChIKey of (2S)-2-[[(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]methylamino]-3-methylbutanoic acid?

The InChIKey is KKNZESVRCFCIFF-VVFDFAJGSA-N. The full InChI is InChI=1S/C32H37F4N5O5/c1-17(2)24(31(45)46)38-16-41-26-21(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(37)42)15-18-11-12-18/h3-10,17-18,20,22,24,28,38H,11-16H2,1-2H3,(H2,37,42)(H,40,43)(H,45,46)/t20-,22+,24+,28-/m1/s1.

What are the key properties of (2S)-2-[[(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]methylamino]-3-methylbutanoic acid?

(2S)-2-[[(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]methylamino]-3-methylbutanoic acid has a molecular weight of 647.67 g/mol, XLogP of 3.97, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(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]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122636416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122636416 — identifiers, structure, computed properties (public domain)

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