(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C54H88N12O13S2 — CID 177382792

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 177382792) has the molecular formula C54H88N12O13S2 and a molecular weight of 1177.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 177382792
• Molecular Formula: C54H88N12O13S2
• Molecular Weight: 1177.50 g/mol
• Exact Mass: 1176.60
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C54H88N12O13S2/c1-32(2)45(66-52(76)44(31-67)65-46(70)37(58)29-33-14-18-35(68)19-15-33)53(77)63-40(13-7-10-26-57)48(72)62-42(23-28-81-4)50(74)59-38(11-5-8-24-55)47(71)61-41(22-27-80-3)51(75)60-39(12-6-9-25-56)49(73)64-43(54(78)79)30-34-16-20-36(69)21-17-34/h14-21,32,37-45,67-69H,5-13,22-31,55-58H2,1-4H3,(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,77)(H,64,73)(H,65,70)(H,66,76)(H,78,79)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
• InChIKey: ZTGPGBGPWKXONP-NVAZTIMOSA-N
• XLogP: -1.29
• TPSA: 434.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.50
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

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)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 177382792) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZTGPGBGPWKXONP-NVAZTIMOSA-N. The full InChI is InChI=1S/C54H88N12O13S2/c1-32(2)45(66-52(76)44(31-67)65-46(70)37(58)29-33-14-18-35(68)19-15-33)53(77)63-40(13-7-10-26-57)48(72)62-42(23-28-81-4)50(74)59-38(11-5-8-24-55)47(71)61-41(22-27-80-3)51(75)60-39(12-6-9-25-56)49(73)64-43(54(78)79)30-34-16-20-36(69)21-17-34/h14-21,32,37-45,67-69H,5-13,22-31,55-58H2,1-4H3,(H,59,74)(H,60,75)(H,61,71)(H,62,72)(H,63,77)(H,64,73)(H,65,70)(H,66,76)(H,78,79)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1177.50 g/mol, XLogP of -1.29, 41 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 177382792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).