2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

C36H55N9O10S — CID 175771990

About 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 175771990) has the molecular formula C36H55N9O10S and a molecular weight of 805.96 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
• PubChem CID: 175771990
• Molecular Formula: C36H55N9O10S
• Molecular Weight: 805.96 g/mol
• Exact Mass: 805.38
• IUPAC Name: 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid
• SMILES: CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
• InChI: InChI=1S/C36H55N9O10S/c1-56-18-12-23(41-28(46)19-38-31(50)24-8-3-15-43(24)34(53)22-7-2-13-37-22)35(54)44-16-4-9-25(44)32(51)39-20-29(47)42-14-6-11-27(42)36(55)45-17-5-10-26(45)33(52)40-21-30(48)49/h22-27,37H,2-21H2,1H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,48,49)/t22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: PBVJDRKKXDAGBE-QCOJBMJGSA-N
• XLogP: -2.63
• TPSA: 246.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.96
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 175771990) is 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is CSCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

The InChIKey is PBVJDRKKXDAGBE-QCOJBMJGSA-N. The full InChI is InChI=1S/C36H55N9O10S/c1-56-18-12-23(41-28(46)19-38-31(50)24-8-3-15-43(24)34(53)22-7-2-13-37-22)35(54)44-16-4-9-25(44)32(51)39-20-29(47)42-14-6-11-27(42)36(55)45-17-5-10-26(45)33(52)40-21-30(48)49/h22-27,37H,2-21H2,1H3,(H,38,50)(H,39,51)(H,40,52)(H,41,46)(H,48,49)/t22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid?

2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 805.96 g/mol, XLogP of -2.63, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S)-1-[2-[[(2S)-1-[(2S)-4-methylsulfanyl-2-[[2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175771990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).