(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C66H108N24O20S2 — CID 175697579

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175697579) has the molecular formula C66H108N24O20S2 and a molecular weight of 1621.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175697579
• Molecular Formula: C66H108N24O20S2
• Molecular Weight: 1621.87 g/mol
• Exact Mass: 1620.76
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)(C)S
• InChI: InChI=1S/C66H108N24O20S2/c1-30(91)48(72)60(106)85-41(25-32-9-13-34(93)14-10-32)58(104)90-50(66(3,4)112)62(108)86-43(28-47(71)96)56(102)80-36(7-5-23-77-64(73)74)51(97)81-40(19-22-69)55(101)89-49(31(2)92)61(107)83-39(18-21-68)54(100)84-42(27-46(70)95)57(103)88-45(29-111)59(105)82-38(17-20-67)53(99)79-37(8-6-24-78-65(75)76)52(98)87-44(63(109)110)26-33-11-15-35(94)16-12-33/h9-16,30-31,36-45,48-50,91-94,111-112H,5-8,17-29,67-69,72H2,1-4H3,(H2,70,95)(H2,71,96)(H,79,99)(H,80,102)(H,81,97)(H,82,105)(H,83,107)(H,84,100)(H,85,106)(H,86,108)(H,87,98)(H,88,103)(H,89,101)(H,90,104)(H,109,110)(H4,73,74,77)(H4,75,76,78)/t30-,31-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,48+,49+,50-/m1/s1
• InChIKey: URVWMWZMTSGUQA-RVKRTTNGSA-N
• XLogP: -11.58
• TPSA: 786.48 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1621.87
LogP ≤ 5	-11.58
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	27

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175697579) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)(C)S.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is URVWMWZMTSGUQA-RVKRTTNGSA-N. The full InChI is InChI=1S/C66H108N24O20S2/c1-30(91)48(72)60(106)85-41(25-32-9-13-34(93)14-10-32)58(104)90-50(66(3,4)112)62(108)86-43(28-47(71)96)56(102)80-36(7-5-23-77-64(73)74)51(97)81-40(19-22-69)55(101)89-49(31(2)92)61(107)83-39(18-21-68)54(100)84-42(27-46(70)95)57(103)88-45(29-111)59(105)82-38(17-20-67)53(99)79-37(8-6-24-78-65(75)76)52(98)87-44(63(109)110)26-33-11-15-35(94)16-12-33/h9-16,30-31,36-45,48-50,91-94,111-112H,5-8,17-29,67-69,72H2,1-4H3,(H2,70,95)(H2,71,96)(H,79,99)(H,80,102)(H,81,97)(H,82,105)(H,83,107)(H,84,100)(H,85,106)(H,86,108)(H,87,98)(H,88,103)(H,89,101)(H,90,104)(H,109,110)(H4,73,74,77)(H4,75,76,78)/t30-,31-,36+,37+,38+,39-,40+,41+,42+,43+,44+,45+,48+,49+,50-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1621.87 g/mol, XLogP of -11.58, 51 rotatable bonds, 29 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175697579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).