(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

C39H66N8O8 — CID 167088047

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (PubChem CID 167088047) has the molecular formula C39H66N8O8 and a molecular weight of 775.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 167088047
• Molecular Formula: C39H66N8O8
• Molecular Weight: 775.01 g/mol
• Exact Mass: 774.50
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
• SMILES: C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@](C)(N)CCCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C39H66N8O8/c1-6-8-20-39(5,42)38(55)47-30(15-10-12-22-41)35(51)44-29(14-9-11-21-40)34(50)43-28(13-7-2)33(49)45-31(24-26-16-18-27(48)19-17-26)36(52)46-32(37(53)54)23-25(3)4/h7,16-19,25,28-32,48H,2,6,8-15,20-24,40-42H2,1,3-5H3,(H,43,50)(H,44,51)(H,45,49)(H,46,52)(H,47,55)(H,53,54)/t28-,29-,30-,31-,32-,39+/m0/s1
• InChIKey: TUKPOXRSYFIDTH-FBNSAGJOSA-N
• XLogP: 1.23
• TPSA: 281.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.01
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid (CID 167088047) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is C=CC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@](C)(N)CCCC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is TUKPOXRSYFIDTH-FBNSAGJOSA-N. The full InChI is InChI=1S/C39H66N8O8/c1-6-8-20-39(5,42)38(55)47-30(15-10-12-22-41)35(51)44-29(14-9-11-21-40)34(50)43-28(13-7-2)33(49)45-31(24-26-16-18-27(48)19-17-26)36(52)46-32(37(53)54)23-25(3)4/h7,16-19,25,28-32,48H,2,6,8-15,20-24,40-42H2,1,3-5H3,(H,43,50)(H,44,51)(H,45,49)(H,46,52)(H,47,55)(H,53,54)/t28-,29-,30-,31-,32-,39+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 775.01 g/mol, XLogP of 1.23, 28 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-2-methylhexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pent-4-enoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 167088047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).