tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate

C29H45F3N2O9 — CID 166466353

IUPACtert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate
SMILESC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)C(=C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C29H45F3N2O9/c1-15-19(29(30,31)32)34(24(39)43-28(12,13)14)20(35)17(2)16-18(21(36)40-25(3,4)5)33(22(37)41-26(6,7)8)23(38)42-27(9,10)11/h15,18-19H,1-2,16H2,3-14H3/t18-,19+/m0/s1
InChIKeyMGADTNITBMDPBR-RBUKOAKNSA-N
MW622.68 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate

tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate (PubChem CID 166466353) has the molecular formula C29H45F3N2O9 and a molecular weight of 622.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate
PubChem CID166466353
Molecular FormulaC29H45F3N2O9
Molecular Weight622.68 g/mol
Exact Mass622.31
IUPAC Nametert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate
SMILESC=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)C(=C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C29H45F3N2O9/c1-15-19(29(30,31)32)34(24(39)43-28(12,13)14)20(35)17(2)16-18(21(36)40-25(3,4)5)33(22(37)41-26(6,7)8)23(38)42-27(9,10)11/h15,18-19H,1-2,16H2,3-14H3/t18-,19+/m0/s1
InChIKeyMGADTNITBMDPBR-RBUKOAKNSA-N
XLogP6.70
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate?
The IUPAC name of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate (CID 166466353) is tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate.
What is the SMILES notation for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate?
The canonical SMILES for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate is C=C[C@@H](N(C(=O)OC(C)(C)C)C(=O)C(=C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate?
The InChIKey is MGADTNITBMDPBR-RBUKOAKNSA-N. The full InChI is InChI=1S/C29H45F3N2O9/c1-15-19(29(30,31)32)34(24(39)43-28(12,13)14)20(35)17(2)16-18(21(36)40-25(3,4)5)33(22(37)41-26(6,7)8)23(38)42-27(9,10)11/h15,18-19H,1-2,16H2,3-14H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate?
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate has a molecular weight of 622.68 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-1,1,1-trifluorobut-3-en-2-yl]carbamoyl]pent-4-enoate is sourced from PubChem (CID 166466353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).