2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

C24H40N8O10 — CID 46909056

About 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 46909056) has the molecular formula C24H40N8O10 and a molecular weight of 600.63 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
• PubChem CID: 46909056
• Molecular Formula: C24H40N8O10
• Molecular Weight: 600.63 g/mol
• Exact Mass: 600.29
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CN)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H40N8O10/c1-13(2)6-14(22(40)29-11-21(38)39)31-24(42)16-4-3-5-32(16)20(37)10-27-18(35)8-28-23(41)15(12-33)30-19(36)9-26-17(34)7-25/h13-16,33H,3-12,25H2,1-2H3,(H,26,34)(H,27,35)(H,28,41)(H,29,40)(H,30,36)(H,31,42)(H,38,39)/t14-,15-,16-/m0/s1
• InChIKey: CMWLPFOLOMAPBK-JYJNAYRXSA-N
• XLogP: -5.51
• TPSA: 278.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.63
LogP ≤ 5	-5.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 46909056) is 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CN)C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

The InChIKey is CMWLPFOLOMAPBK-JYJNAYRXSA-N. The full InChI is InChI=1S/C24H40N8O10/c1-13(2)6-14(22(40)29-11-21(38)39)31-24(42)16-4-3-5-32(16)20(37)10-27-18(35)8-28-23(41)15(12-33)30-19(36)9-26-17(34)7-25/h13-16,33H,3-12,25H2,1-2H3,(H,26,34)(H,27,35)(H,28,41)(H,29,40)(H,30,36)(H,31,42)(H,38,39)/t14-,15-,16-/m0/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 600.63 g/mol, XLogP of -5.51, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 46909056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).