(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

C29H52N8O9 — CID 50997449

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 50997449) has the molecular formula C29H52N8O9 and a molecular weight of 656.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 50997449
• Molecular Formula: C29H52N8O9
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.39
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
• InChI: InChI=1S/C29H52N8O9/c1-5-17(4)24(35-22(40)14-32-21(39)13-33-25(41)18(31)9-6-7-11-30)28(44)37-12-8-10-20(37)26(42)36-23(16(2)3)27(43)34-19(15-38)29(45)46/h16-20,23-24,38H,5-15,30-31H2,1-4H3,(H,32,39)(H,33,41)(H,34,43)(H,35,40)(H,36,42)(H,45,46)/t17-,18-,19-,20-,23-,24-/m0/s1
• InChIKey: UGEXNQRJFWNVBW-IGJOJHROSA-N
• XLogP: -3.10
• TPSA: 275.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid (CID 50997449) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is UGEXNQRJFWNVBW-IGJOJHROSA-N. The full InChI is InChI=1S/C29H52N8O9/c1-5-17(4)24(35-22(40)14-32-21(39)13-33-25(41)18(31)9-6-7-11-30)28(44)37-12-8-10-20(37)26(42)36-23(16(2)3)27(43)34-19(15-38)29(45)46/h16-20,23-24,38H,5-15,30-31H2,1-4H3,(H,32,39)(H,33,41)(H,34,43)(H,35,40)(H,36,42)(H,45,46)/t17-,18-,19-,20-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 656.78 g/mol, XLogP of -3.10, 20 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]acetyl]amino]acetyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 50997449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).