[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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

C35H56N6O8 — CID 118729732

About [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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)-1-(diethylamino)-3-(4-methoxyphenyl)-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 118729732) has the molecular formula C35H56N6O8 and a molecular weight of 688.87 g/mol. Its IUPAC name is [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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)-1-(diethylamino)-3-(4-methoxyphenyl)-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: 118729732
• Molecular Formula: C35H56N6O8
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.42
• IUPAC Name: [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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(OC)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/C35H56N6O8/c1-9-40(10-2)34(46)28(19-24-13-15-25(48-8)16-14-24)38-32(44)27(18-21(3)4)37-33(45)30(22(5)6)39-31(43)26(36)20-49-35(47)29-12-11-17-41(29)23(7)42/h13-16,21-22,26-30H,9-12,17-20,36H2,1-8H3,(H,37,45)(H,38,44)(H,39,43)/t26-,27-,28-,29-,30-/m0/s1
• InChIKey: RIONLOFNCHTAMF-IIZANFQQSA-N
• XLogP: 1.14
• TPSA: 189.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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)-1-(diethylamino)-3-(4-methoxyphenyl)-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 118729732) is [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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)-1-(diethylamino)-3-(4-methoxyphenyl)-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)-1-(diethylamino)-3-(4-methoxyphenyl)-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(OC)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)-1-(diethylamino)-3-(4-methoxyphenyl)-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 RIONLOFNCHTAMF-IIZANFQQSA-N. The full InChI is InChI=1S/C35H56N6O8/c1-9-40(10-2)34(46)28(19-24-13-15-25(48-8)16-14-24)38-32(44)27(18-21(3)4)37-33(45)30(22(5)6)39-31(43)26(36)20-49-35(47)29-12-11-17-41(29)23(7)42/h13-16,21-22,26-30H,9-12,17-20,36H2,1-8H3,(H,37,45)(H,38,44)(H,39,43)/t26-,27-,28-,29-,30-/m0/s1.

What are the key properties of [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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)-1-(diethylamino)-3-(4-methoxyphenyl)-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 688.87 g/mol, XLogP of 1.14, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-(diethylamino)-3-(4-methoxyphenyl)-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 118729732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).