(2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid

C23H40N6O7 — CID 101353967

About (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid (PubChem CID 101353967) has the molecular formula C23H40N6O7 and a molecular weight of 512.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 101353967
• Molecular Formula: C23H40N6O7
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.30
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)CN[C@@H](C)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C23H40N6O7/c1-11(2)18(17(30)10-25-13(4)20(32)27-15(6)23(35)36)28-21(33)16-8-7-9-29(16)22(34)14(5)26-19(31)12(3)24/h11-16,18,25H,7-10,24H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36)/t12-,13-,14-,15-,16?,18-/m0/s1
• InChIKey: OZLCYJCDIYXRLX-RWZUVFCTSA-N
• XLogP: -1.89
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid (CID 101353967) is (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)CN[C@@H](C)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is OZLCYJCDIYXRLX-RWZUVFCTSA-N. The full InChI is InChI=1S/C23H40N6O7/c1-11(2)18(17(30)10-25-13(4)20(32)27-15(6)23(35)36)28-21(33)16-8-7-9-29(16)22(34)14(5)26-19(31)12(3)24/h11-16,18,25H,7-10,24H2,1-6H3,(H,26,31)(H,27,32)(H,28,33)(H,35,36)/t12-,13-,14-,15-,16?,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 512.61 g/mol, XLogP of -1.89, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(3S)-3-[[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methyl-2-oxopentyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 101353967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).