(4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

C45H58F2N6O13 — CID 504081

About (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 504081) has the molecular formula C45H58F2N6O13 and a molecular weight of 928.98 g/mol. Its IUPAC name is (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 504081
• Molecular Formula: C45H58F2N6O13
• Molecular Weight: 928.98 g/mol
• Exact Mass: 928.40
• IUPAC Name: (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)CC(NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H58F2N6O13/c1-25(54)22-32(48-26(2)55)42(62)49-31(19-21-37(58)59)41(61)53-39(38(28-14-8-4-9-15-28)29-16-10-5-11-17-29)44(64)50-30(18-20-36(56)57)40(60)51-33(23-27-12-6-3-7-13-27)43(63)52-34(45(65)66)24-35(46)47/h4-5,8-11,14-17,27,30-35,38-39H,3,6-7,12-13,18-24H2,1-2H3,(H,48,55)(H,49,62)(H,50,64)(H,51,60)(H,52,63)(H,53,61)(H,56,57)(H,58,59)(H,65,66)/t30-,31-,32?,33?,34-,39?/m0/s1
• InChIKey: QUFAVBVSVKEJPH-IZAFFZGYSA-N
• XLogP: 2.17
• TPSA: 303.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.98
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 504081) is (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)CC(NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is QUFAVBVSVKEJPH-IZAFFZGYSA-N. The full InChI is InChI=1S/C45H58F2N6O13/c1-25(54)22-32(48-26(2)55)42(62)49-31(19-21-37(58)59)41(61)53-39(38(28-14-8-4-9-15-28)29-16-10-5-11-17-29)44(64)50-30(18-20-36(56)57)40(60)51-33(23-27-12-6-3-7-13-27)43(63)52-34(45(65)66)24-35(46)47/h4-5,8-11,14-17,27,30-35,38-39H,3,6-7,12-13,18-24H2,1-2H3,(H,48,55)(H,49,62)(H,50,64)(H,51,60)(H,52,63)(H,53,61)(H,56,57)(H,58,59)(H,65,66)/t30-,31-,32?,33?,34-,39?/m0/s1.

What are the key properties of (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 928.98 g/mol, XLogP of 2.17, 27 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-acetamido-4-oxopentanoyl)amino]-5-[[1-[[(2S)-4-carboxy-1-[[1-[[(1S)-1-carboxy-3,3-difluoropropyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3,3-diphenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 504081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).