(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C58H79N15O21 — CID 25087814

About (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 25087814) has the molecular formula C58H79N15O21 and a molecular weight of 1322.35 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 25087814
• Molecular Formula: C58H79N15O21
• Molecular Weight: 1322.35 g/mol
• Exact Mass: 1321.56
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C58H79N15O21/c1-27(2)47(73-54(90)40(25-46(82)83)69-49(85)35(4-3-19-64-58(62)63)65-51(87)37(21-29-7-13-32(76)14-8-29)67-48(84)34(59)20-28-5-11-31(75)12-6-28)56(92)70-39(24-45(80)81)53(89)66-36(17-18-43(60)78)50(86)68-38(22-30-9-15-33(77)16-10-30)52(88)72-42(26-74)55(91)71-41(57(93)94)23-44(61)79/h5-16,27,34-42,47,74-77H,3-4,17-26,59H2,1-2H3,(H2,60,78)(H2,61,79)(H,65,87)(H,66,89)(H,67,84)(H,68,86)(H,69,85)(H,70,92)(H,71,91)(H,72,88)(H,73,90)(H,80,81)(H,82,83)(H,93,94)(H4,62,63,64)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1
• InChIKey: KCHZZFSRVAHCTA-VGGCNYALSA-N
• XLogP: -6.60
• TPSA: 631.32 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.35
LogP ≤ 5	-6.60
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 25087814) is (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is KCHZZFSRVAHCTA-VGGCNYALSA-N. The full InChI is InChI=1S/C58H79N15O21/c1-27(2)47(73-54(90)40(25-46(82)83)69-49(85)35(4-3-19-64-58(62)63)65-51(87)37(21-29-7-13-32(76)14-8-29)67-48(84)34(59)20-28-5-11-31(75)12-6-28)56(92)70-39(24-45(80)81)53(89)66-36(17-18-43(60)78)50(86)68-38(22-30-9-15-33(77)16-10-30)52(88)72-42(26-74)55(91)71-41(57(93)94)23-44(61)79/h5-16,27,34-42,47,74-77H,3-4,17-26,59H2,1-2H3,(H2,60,78)(H2,61,79)(H,65,87)(H,66,89)(H,67,84)(H,68,86)(H,69,85)(H,70,92)(H,71,91)(H,72,88)(H,73,90)(H,80,81)(H,82,83)(H,93,94)(H4,62,63,64)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,47-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1322.35 g/mol, XLogP of -6.60, 40 rotatable bonds, 21 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25087814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).