(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

C39H70N8O9 — CID 101096464

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (PubChem CID 101096464) has the molecular formula C39H70N8O9 and a molecular weight of 795.04 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 101096464
• Molecular Formula: C39H70N8O9
• Molecular Weight: 795.04 g/mol
• Exact Mass: 794.53
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• InChI: InChI=1S/C39H70N8O9/c1-19(2)16-25(40)33(49)43-29(21(5)6)36(52)45-31(23(9)10)38(54)47-15-13-14-27(47)35(51)41-18-28(48)42-26(17-20(3)4)34(50)44-30(22(7)8)37(53)46-32(24(11)12)39(55)56/h19-27,29-32H,13-18,40H2,1-12H3,(H,41,51)(H,42,48)(H,43,49)(H,44,50)(H,45,52)(H,46,53)(H,55,56)/t25-,26-,27+,29-,30-,31-,32-/m0/s1
• InChIKey: UTPVXDWLDBIZRA-RQXJXOIISA-N
• XLogP: 0.65
• TPSA: 258.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.04
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid (CID 101096464) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is UTPVXDWLDBIZRA-RQXJXOIISA-N. The full InChI is InChI=1S/C39H70N8O9/c1-19(2)16-25(40)33(49)43-29(21(5)6)36(52)45-31(23(9)10)38(54)47-15-13-14-27(47)35(51)41-18-28(48)42-26(17-20(3)4)34(50)44-30(22(7)8)37(53)46-32(24(11)12)39(55)56/h19-27,29-32H,13-18,40H2,1-12H3,(H,41,51)(H,42,48)(H,43,49)(H,44,50)(H,45,52)(H,46,53)(H,55,56)/t25-,26-,27+,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 795.04 g/mol, XLogP of 0.65, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 101096464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).