propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C30H34F3N5O6 — CID 101010704

IUPACpropan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1cnc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C30H34F3N5O6/c1-18(2)44-27(40)24(37-28(41)30(31,32)33)15-22-16-34-25(36-22)19(3)35-26(39)23(14-20-10-6-4-7-11-20)38-29(42)43-17-21-12-8-5-9-13-21/h4-13,16,18-19,23-24H,14-15,17H2,1-3H3,(H,34,36)(H,35,39)(H,37,41)(H,38,42)/t19-,23-,24-/m0/s1
InChIKeyOLKHNKOFGPBAGN-IGKWTDBASA-N
MW617.63 g/mol
LogP3.67
Rot. Bonds13

About propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 101010704) has the molecular formula C30H34F3N5O6 and a molecular weight of 617.63 g/mol. Its IUPAC name is propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID101010704
Molecular FormulaC30H34F3N5O6
Molecular Weight617.63 g/mol
Exact Mass617.25
IUPAC Namepropan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](Cc1cnc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[nH]1)NC(=O)C(F)(F)F
InChIInChI=1S/C30H34F3N5O6/c1-18(2)44-27(40)24(37-28(41)30(31,32)33)15-22-16-34-25(36-22)19(3)35-26(39)23(14-20-10-6-4-7-11-20)38-29(42)43-17-21-12-8-5-9-13-21/h4-13,16,18-19,23-24H,14-15,17H2,1-3H3,(H,34,36)(H,35,39)(H,37,41)(H,38,42)/t19-,23-,24-/m0/s1
InChIKeyOLKHNKOFGPBAGN-IGKWTDBASA-N
XLogP3.67
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.63
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 101010704) is propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(C)OC(=O)[C@H](Cc1cnc([C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)[nH]1)NC(=O)C(F)(F)F.
What is the InChIKey of propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is OLKHNKOFGPBAGN-IGKWTDBASA-N. The full InChI is InChI=1S/C30H34F3N5O6/c1-18(2)44-27(40)24(37-28(41)30(31,32)33)15-22-16-34-25(36-22)19(3)35-26(39)23(14-20-10-6-4-7-11-20)38-29(42)43-17-21-12-8-5-9-13-21/h4-13,16,18-19,23-24H,14-15,17H2,1-3H3,(H,34,36)(H,35,39)(H,37,41)(H,38,42)/t19-,23-,24-/m0/s1.
What are the key properties of propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 617.63 g/mol, XLogP of 3.67, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-3-[2-[(1S)-1-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethyl]-1H-imidazol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 101010704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).