(3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

C51H59F2N7O11S — CID 89203859

IUPAC(3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCC=O)C(=O)NC(C(=O)NC(CCC=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H59F2N7O11S/c1-30(63)54-39(29-42(64)65)49(70)55-36(23-14-26-62)47(68)60-44(43(32-17-7-3-8-18-32)33-19-9-4-10-20-33)50(71)56-35(22-13-25-61)46(67)58-38(27-31-15-5-2-6-16-31)48(69)57-37(28-41(52)53)45(66)51-59-34-21-11-12-24-40(34)72-51/h3-4,7-12,17-21,24-26,31,35-39,41,43-44H,2,5-6,13-16,22-23,27-29H2,1H3,(H,54,63)(H,55,70)(H,56,71)(H,57,69)(H,58,67)(H,60,68)(H,64,65)/t35?,36?,37?,38-,39-,44?/m0/s1
InChIKeyGIVXIMQZWKGANG-HZSSVCHPSA-N
MW1016.13 g/mol
LogP4.30
Rot. Bonds28

About (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 89203859) has the molecular formula C51H59F2N7O11S and a molecular weight of 1016.13 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID89203859
Molecular FormulaC51H59F2N7O11S
Molecular Weight1016.13 g/mol
Exact Mass1015.40
IUPAC Name(3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCC=O)C(=O)NC(C(=O)NC(CCC=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H59F2N7O11S/c1-30(63)54-39(29-42(64)65)49(70)55-36(23-14-26-62)47(68)60-44(43(32-17-7-3-8-18-32)33-19-9-4-10-20-33)50(71)56-35(22-13-25-61)46(67)58-38(27-31-15-5-2-6-16-31)48(69)57-37(28-41(52)53)45(66)51-59-34-21-11-12-24-40(34)72-51/h3-4,7-12,17-21,24-26,31,35-39,41,43-44H,2,5-6,13-16,22-23,27-29H2,1H3,(H,54,63)(H,55,70)(H,56,71)(H,57,69)(H,58,67)(H,60,68)(H,64,65)/t35?,36?,37?,38-,39-,44?/m0/s1
InChIKeyGIVXIMQZWKGANG-HZSSVCHPSA-N
XLogP4.30
TPSA276.00 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.13
LogP ≤ 54.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid (CID 89203859) is (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCC=O)C(=O)NC(C(=O)NC(CCC=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC(F)F)C(=O)c1nc2ccccc2s1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GIVXIMQZWKGANG-HZSSVCHPSA-N. The full InChI is InChI=1S/C51H59F2N7O11S/c1-30(63)54-39(29-42(64)65)49(70)55-36(23-14-26-62)47(68)60-44(43(32-17-7-3-8-18-32)33-19-9-4-10-20-33)50(71)56-35(22-13-25-61)46(67)58-38(27-31-15-5-2-6-16-31)48(69)57-37(28-41(52)53)45(66)51-59-34-21-11-12-24-40(34)72-51/h3-4,7-12,17-21,24-26,31,35-39,41,43-44H,2,5-6,13-16,22-23,27-29H2,1H3,(H,54,63)(H,55,70)(H,56,71)(H,57,69)(H,58,67)(H,60,68)(H,64,65)/t35?,36?,37?,38-,39-,44?/m0/s1.
What are the key properties of (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 1016.13 g/mol, XLogP of 4.30, 28 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-[[1-[[1-[[1-[[(2S)-1-[[1-(1,3-benzothiazol-2-yl)-4,4-difluoro-1-oxobutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89203859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).