prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate

C43H48N6O7S2 — CID 11491346

IUPACprop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
SMILESC=CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3nc([C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)oc3C)C(C)C)n2)C(C)C)n1
InChIInChI=1S/C43H48N6O7S2/c1-9-18-54-42(52)32-21-58-41(45-32)34(23(4)5)46-37(50)31-20-57-40(44-31)35(24(6)7)47-38(51)36-25(8)56-39(48-36)33(22(2)3)49-43(53)55-19-30-28-16-12-10-14-26(28)27-15-11-13-17-29(27)30/h9-17,20-24,30,33-35H,1,18-19H2,2-8H3,(H,46,50)(H,47,51)(H,49,53)/t33-,34-,35-/m0/s1
InChIKeyRMLOIWOKDZEZPL-IMKBVMFZSA-N
MW825.03 g/mol
LogP8.73
Rot. Bonds16

About prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate

prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate (PubChem CID 11491346) has the molecular formula C43H48N6O7S2 and a molecular weight of 825.03 g/mol. Its IUPAC name is prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
PubChem CID11491346
Molecular FormulaC43H48N6O7S2
Molecular Weight825.03 g/mol
Exact Mass824.30
IUPAC Nameprop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate
SMILESC=CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3nc([C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)oc3C)C(C)C)n2)C(C)C)n1
InChIInChI=1S/C43H48N6O7S2/c1-9-18-54-42(52)32-21-58-41(45-32)34(23(4)5)46-37(50)31-20-57-40(44-31)35(24(6)7)47-38(51)36-25(8)56-39(48-36)33(22(2)3)49-43(53)55-19-30-28-16-12-10-14-26(28)27-15-11-13-17-29(27)30/h9-17,20-24,30,33-35H,1,18-19H2,2-8H3,(H,46,50)(H,47,51)(H,49,53)/t33-,34-,35-/m0/s1
InChIKeyRMLOIWOKDZEZPL-IMKBVMFZSA-N
XLogP8.73
TPSA174.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.03
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate (CID 11491346) is prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate is C=CCOC(=O)c1csc([C@@H](NC(=O)c2csc([C@@H](NC(=O)c3nc([C@@H](NC(=O)OCC4c5ccccc5-c5ccccc54)C(C)C)oc3C)C(C)C)n2)C(C)C)n1.
What is the InChIKey of prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is RMLOIWOKDZEZPL-IMKBVMFZSA-N. The full InChI is InChI=1S/C43H48N6O7S2/c1-9-18-54-42(52)32-21-58-41(45-32)34(23(4)5)46-37(50)31-20-57-40(44-31)35(24(6)7)47-38(51)36-25(8)56-39(48-36)33(22(2)3)49-43(53)55-19-30-28-16-12-10-14-26(28)27-15-11-13-17-29(27)30/h9-17,20-24,30,33-35H,1,18-19H2,2-8H3,(H,46,50)(H,47,51)(H,49,53)/t33-,34-,35-/m0/s1.
What are the key properties of prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate?
prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 825.03 g/mol, XLogP of 8.73, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropyl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11491346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).