(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid

C36H55N9O14 — CID 10284264

About (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid

(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid (PubChem CID 10284264) has the molecular formula C36H55N9O14 and a molecular weight of 837.88 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid
• PubChem CID: 10284264
• Molecular Formula: C36H55N9O14
• Molecular Weight: 837.88 g/mol
• Exact Mass: 837.39
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C36H55N9O14/c1-19(2)13-24(44-32(54)22(38)5-3-4-12-37)35(57)45-25(14-20-6-8-21(46)9-7-20)34(56)41-18-29(49)42-23(10-11-30(50)51)33(55)40-16-27(47)39-17-28(48)43-26(36(58)59)15-31(52)53/h6-9,19,22-26,46H,3-5,10-18,37-38H2,1-2H3,(H,39,47)(H,40,55)(H,41,56)(H,42,49)(H,43,48)(H,44,54)(H,45,57)(H,50,51)(H,52,53)(H,58,59)/t22-,23-,24-,25-,26-/m0/s1
• InChIKey: KVQXEFVMYLFTGY-LROMGURASA-N
• XLogP: -3.85
• TPSA: 387.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.88
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid (CID 10284264) is (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid?

The InChIKey is KVQXEFVMYLFTGY-LROMGURASA-N. The full InChI is InChI=1S/C36H55N9O14/c1-19(2)13-24(44-32(54)22(38)5-3-4-12-37)35(57)45-25(14-20-6-8-21(46)9-7-20)34(56)41-18-29(49)42-23(10-11-30(50)51)33(55)40-16-27(47)39-17-28(48)43-26(36(58)59)15-31(52)53/h6-9,19,22-26,46H,3-5,10-18,37-38H2,1-2H3,(H,39,47)(H,40,55)(H,41,56)(H,42,49)(H,43,48)(H,44,54)(H,45,57)(H,50,51)(H,52,53)(H,58,59)/t22-,23-,24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid?

(2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid has a molecular weight of 837.88 g/mol, XLogP of -3.85, 28 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]butanoyl]amino]acetyl]amino]acetyl]amino]butanedioic acid is sourced from PubChem (CID 10284264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).