[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate

C34H53ClN6O7 — CID 118729730

About [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate

[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 118729730) has the molecular formula C34H53ClN6O7 and a molecular weight of 693.29 g/mol. Its IUPAC name is [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate
• PubChem CID: 118729730
• Molecular Formula: C34H53ClN6O7
• Molecular Weight: 693.29 g/mol
• Exact Mass: 692.37
• IUPAC Name: [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate
• SMILES: CCN(CC)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C
• InChI: InChI=1S/C34H53ClN6O7/c1-8-40(9-2)33(46)27(18-23-12-14-24(35)15-13-23)38-31(44)26(17-20(3)4)37-32(45)29(21(5)6)39-30(43)25(36)19-48-34(47)28-11-10-16-41(28)22(7)42/h12-15,20-21,25-29H,8-11,16-19,36H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)/t25-,26-,27-,28-,29-/m0/s1
• InChIKey: WHCJMOUDQHNAFI-ZIUUJSQJSA-N
• XLogP: 1.79
• TPSA: 180.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.29
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate?

The IUPAC name of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate (CID 118729730) is [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate.

What is the SMILES notation for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate?

The canonical SMILES for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate is CCN(CC)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)COC(=O)[C@@H]1CCCN1C(C)=O)C(C)C.

What is the InChIKey of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate?

The InChIKey is WHCJMOUDQHNAFI-ZIUUJSQJSA-N. The full InChI is InChI=1S/C34H53ClN6O7/c1-8-40(9-2)33(46)27(18-23-12-14-24(35)15-13-23)38-31(44)26(17-20(3)4)37-32(45)29(21(5)6)39-30(43)25(36)19-48-34(47)28-11-10-16-41(28)22(7)42/h12-15,20-21,25-29H,8-11,16-19,36H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)/t25-,26-,27-,28-,29-/m0/s1.

What are the key properties of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate?

[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 693.29 g/mol, XLogP of 1.79, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-chlorophenyl)-1-(diethylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl] (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118729730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).