(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid

C33H58N8O10 — CID 46906528

About (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 46906528) has the molecular formula C33H58N8O10 and a molecular weight of 726.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 46906528
• Molecular Formula: C33H58N8O10
• Molecular Weight: 726.87 g/mol
• Exact Mass: 726.43
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C33H58N8O10/c1-10-17(6)23(34)29(46)36-18(7)27(44)39-25(16(4)5)32(49)41-13-11-12-21(41)28(45)40-26(20(9)42)30(47)35-14-22(43)38-24(15(2)3)31(48)37-19(8)33(50)51/h15-21,23-26,42H,10-14,34H2,1-9H3,(H,35,47)(H,36,46)(H,37,48)(H,38,43)(H,39,44)(H,40,45)(H,50,51)/t17-,18-,19-,20+,21-,23-,24-,25-,26-/m0/s1
• InChIKey: HWGBHHZSKLLIDB-PQQRXNHQSA-N
• XLogP: -2.29
• TPSA: 278.46 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.87
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 46906528) is (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is HWGBHHZSKLLIDB-PQQRXNHQSA-N. The full InChI is InChI=1S/C33H58N8O10/c1-10-17(6)23(34)29(46)36-18(7)27(44)39-25(16(4)5)32(49)41-13-11-12-21(41)28(45)40-26(20(9)42)30(47)35-14-22(43)38-24(15(2)3)31(48)37-19(8)33(50)51/h15-21,23-26,42H,10-14,34H2,1-9H3,(H,35,47)(H,36,46)(H,37,48)(H,38,43)(H,39,44)(H,40,45)(H,50,51)/t17-,18-,19-,20+,21-,23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 726.87 g/mol, XLogP of -2.29, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 46906528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).