2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid

C33H59N5O9 — CID 3062246

About 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid

2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid (PubChem CID 3062246) has the molecular formula C33H59N5O9 and a molecular weight of 669.86 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid
• PubChem CID: 3062246
• Molecular Formula: C33H59N5O9
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.43
• IUPAC Name: 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid
• SMILES: C=C(C)C[C@@H](CN[C@@H](C(=C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)O)[C@H](C)O)N(C)C(=O)C(C)C(O)CCCCCCCC
• InChI: InChI=1S/C33H59N5O9/c1-9-10-11-12-13-14-15-26(41)22(6)33(47)38(8)24(16-20(2)3)17-34-28(21(4)5)32(46)36-25(19-39)30(44)37-29(23(7)40)31(45)35-18-27(42)43/h22-26,28-29,34,39-41H,2,4,9-19H2,1,3,5-8H3,(H,35,45)(H,36,46)(H,37,44)(H,42,43)/t22?,23-,24-,25-,26?,28-,29-/m0/s1
• InChIKey: UEVBKBOGVXHVOU-ZCJPEBHXSA-N
• XLogP: 0.61
• TPSA: 217.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid (CID 3062246) is 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid is C=C(C)C[C@@H](CN[C@@H](C(=C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)O)[C@H](C)O)N(C)C(=O)C(C)C(O)CCCCCCCC.

What is the InChIKey of 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid?

The InChIKey is UEVBKBOGVXHVOU-ZCJPEBHXSA-N. The full InChI is InChI=1S/C33H59N5O9/c1-9-10-11-12-13-14-15-26(41)22(6)33(47)38(8)24(16-20(2)3)17-34-28(21(4)5)32(46)36-25(19-39)30(44)37-29(23(7)40)31(45)35-18-27(42)43/h22-26,28-29,34,39-41H,2,4,9-19H2,1,3,5-8H3,(H,35,45)(H,36,46)(H,37,44)(H,42,43)/t22?,23-,24-,25-,26?,28-,29-/m0/s1.

What are the key properties of 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid?

2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid has a molecular weight of 669.86 g/mol, XLogP of 0.61, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,3S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(3-hydroxy-2-methylundecanoyl)-methylamino]-4-methylpent-4-enyl]amino]-3-methylbut-3-enoyl]amino]propanoyl]amino]butanoyl]amino]acetic acid is sourced from PubChem (CID 3062246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).