(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C36H66N8O12 — CID 57344748

About (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 57344748) has the molecular formula C36H66N8O12 and a molecular weight of 802.97 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 57344748
• Molecular Formula: C36H66N8O12
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.48
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C36H66N8O12/c1-8-20(6)28(34(53)42-25(15-18(2)3)32(51)40-24(36(55)56)11-9-10-14-37)43-31(50)23(12-13-27(47)48)39-35(54)29(21(7)46)44-33(52)26(16-19(4)5)41-30(49)22(38)17-45/h18-26,28-29,45-46H,8-17,37-38H2,1-7H3,(H,39,54)(H,40,51)(H,41,49)(H,42,53)(H,43,50)(H,44,52)(H,47,48)(H,55,56)/t20-,21+,22-,23-,24-,25-,26-,28-,29-/m0/s1
• InChIKey: MJYIGSUTULRRHX-XMTFRXHISA-N
• XLogP: -2.19
• TPSA: 341.70 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 57344748) is (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is MJYIGSUTULRRHX-XMTFRXHISA-N. The full InChI is InChI=1S/C36H66N8O12/c1-8-20(6)28(34(53)42-25(15-18(2)3)32(51)40-24(36(55)56)11-9-10-14-37)43-31(50)23(12-13-27(47)48)39-35(54)29(21(7)46)44-33(52)26(16-19(4)5)41-30(49)22(38)17-45/h18-26,28-29,45-46H,8-17,37-38H2,1-7H3,(H,39,54)(H,40,51)(H,41,49)(H,42,53)(H,43,50)(H,44,52)(H,47,48)(H,55,56)/t20-,21+,22-,23-,24-,25-,26-,28-,29-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 802.97 g/mol, XLogP of -2.19, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 57344748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).