(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid

C44H65N7O11 — CID 166627553

About (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 166627553) has the molecular formula C44H65N7O11 and a molecular weight of 868.04 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 166627553
• Molecular Formula: C44H65N7O11
• Molecular Weight: 868.04 g/mol
• Exact Mass: 867.47
• IUPAC Name: (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C44H65N7O11/c1-25(2)20-33(43(60)51-35-17-11-10-16-29(35)23-36(51)42(59)50-34(44(61)62)22-28-14-8-5-9-15-28)49-41(58)32(24-38(54)55)48-40(57)31(21-27-12-6-4-7-13-27)47-39(56)30(46-26(3)52)18-19-37(45)53/h5,8-9,14-15,25,27,29-36H,4,6-7,10-13,16-24H2,1-3H3,(H2,45,53)(H,46,52)(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,54,55)(H,61,62)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: LOUGDHLLDIQVAN-VTGDPKQBSA-N
• XLogP: 1.67
• TPSA: 283.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.04
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid (CID 166627553) is (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N1[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is LOUGDHLLDIQVAN-VTGDPKQBSA-N. The full InChI is InChI=1S/C44H65N7O11/c1-25(2)20-33(43(60)51-35-17-11-10-16-29(35)23-36(51)42(59)50-34(44(61)62)22-28-14-8-5-9-15-28)49-41(58)32(24-38(54)55)48-40(57)31(21-27-12-6-4-7-13-27)47-39(56)30(46-26(3)52)18-19-37(45)53/h5,8-9,14-15,25,27,29-36H,4,6-7,10-13,16-24H2,1-3H3,(H2,45,53)(H,46,52)(H,47,56)(H,48,57)(H,49,58)(H,50,59)(H,54,55)(H,61,62)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 868.04 g/mol, XLogP of 1.67, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[(2S,3aS,7aS)-2-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-3-cyclohexylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 166627553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).