(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid

C60H89N13O19 — CID 175729865

About (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 175729865) has the molecular formula C60H89N13O19 and a molecular weight of 1296.44 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 175729865
• Molecular Formula: C60H89N13O19
• Molecular Weight: 1296.44 g/mol
• Exact Mass: 1295.64
• IUPAC Name: (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C60H89N13O19/c1-31(63)50(81)64-40(8-3-5-19-61)56(87)70-21-7-10-45(70)52(83)68-44(30-74)51(82)66-42(22-33-11-15-35(76)16-12-33)58(89)73-29-39(80)26-48(73)59(90)72-28-38(79)25-47(72)54(85)69-49(32(2)75)55(86)67-43(23-34-13-17-36(77)18-14-34)57(88)71-27-37(78)24-46(71)53(84)65-41(60(91)92)9-4-6-20-62/h11-18,31-32,37-49,74-80H,3-10,19-30,61-63H2,1-2H3,(H,64,81)(H,65,84)(H,66,82)(H,67,86)(H,68,83)(H,69,85)(H,91,92)/t31-,32+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: LREYBFLZEJYTOA-VHSUJEJGSA-N
• XLogP: -6.27
• TPSA: 512.81 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.44
LogP ≤ 5	-6.27
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

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,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid (CID 175729865) is (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid is C[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is LREYBFLZEJYTOA-VHSUJEJGSA-N. The full InChI is InChI=1S/C60H89N13O19/c1-31(63)50(81)64-40(8-3-5-19-61)56(87)70-21-7-10-45(70)52(83)68-44(30-74)51(82)66-42(22-33-11-15-35(76)16-12-33)58(89)73-29-39(80)26-48(73)59(90)72-28-38(79)25-47(72)54(85)69-49(32(2)75)55(86)67-43(23-34-13-17-36(77)18-14-34)57(88)71-27-37(78)24-46(71)53(84)65-41(60(91)92)9-4-6-20-62/h11-18,31-32,37-49,74-80H,3-10,19-30,61-63H2,1-2H3,(H,64,81)(H,65,84)(H,66,82)(H,67,86)(H,68,83)(H,69,85)(H,91,92)/t31-,32+,37+,38+,39+,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 1296.44 g/mol, XLogP of -6.27, 31 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S,4R)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,4R)-1-[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175729865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).