[(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 1-aminocyclopropane-1-carboxylate

C31H33F4N5O5 — CID 73426394

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 1-aminocyclopropane-1-carboxylate
SMILESNC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2N(COC(=O)C2(N)CC2)C1=O
InChIInChI=1S/C31H33F4N5O5/c32-22-8-4-7-20-23(18-5-2-1-3-6-18)38-26(28(43)40(24(20)22)16-45-29(44)30(37)13-14-30)39-27(42)19(11-12-31(33,34)35)21(25(36)41)15-17-9-10-17/h1-8,17,19,21,26H,9-16,37H2,(H2,36,41)(H,39,42)/t19-,21+,26-/m1/s1
InChIKeyTUZYRIAAMMXTEI-BNIKKZEQSA-N
MW631.63 g/mol
LogP3.30
Rot. Bonds12

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 1-aminocyclopropane-1-carboxylate

[(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 1-aminocyclopropane-1-carboxylate (PubChem CID 73426394) has the molecular formula C31H33F4N5O5 and a molecular weight of 631.63 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 1-aminocyclopropane-1-carboxylate.

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 1-aminocyclopropane-1-carboxylate
PubChem CID73426394
Molecular FormulaC31H33F4N5O5
Molecular Weight631.63 g/mol
Exact Mass631.24
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 1-aminocyclopropane-1-carboxylate
SMILESNC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2N(COC(=O)C2(N)CC2)C1=O
InChIInChI=1S/C31H33F4N5O5/c32-22-8-4-7-20-23(18-5-2-1-3-6-18)38-26(28(43)40(24(20)22)16-45-29(44)30(37)13-14-30)39-27(42)19(11-12-31(33,34)35)21(25(36)41)15-17-9-10-17/h1-8,17,19,21,26H,9-16,37H2,(H2,36,41)(H,39,42)/t19-,21+,26-/m1/s1
InChIKeyTUZYRIAAMMXTEI-BNIKKZEQSA-N
XLogP3.30
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 53.30
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 1-aminocyclopropane-1-carboxylate 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 1-aminocyclopropane-1-carboxylate?
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 1-aminocyclopropane-1-carboxylate (CID 73426394) 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 1-aminocyclopropane-1-carboxylate.
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 1-aminocyclopropane-1-carboxylate?
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 1-aminocyclopropane-1-carboxylate is NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2N(COC(=O)C2(N)CC2)C1=O.
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 1-aminocyclopropane-1-carboxylate?
The InChIKey is TUZYRIAAMMXTEI-BNIKKZEQSA-N. The full InChI is InChI=1S/C31H33F4N5O5/c32-22-8-4-7-20-23(18-5-2-1-3-6-18)38-26(28(43)40(24(20)22)16-45-29(44)30(37)13-14-30)39-27(42)19(11-12-31(33,34)35)21(25(36)41)15-17-9-10-17/h1-8,17,19,21,26H,9-16,37H2,(H2,36,41)(H,39,42)/t19-,21+,26-/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 1-aminocyclopropane-1-carboxylate?
[(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 1-aminocyclopropane-1-carboxylate has a molecular weight of 631.63 g/mol, XLogP of 3.30, 12 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 1-aminocyclopropane-1-carboxylate is sourced from PubChem (CID 73426394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).