(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C66H109N23O20S2 — CID 175697511

About (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175697511) has the molecular formula C66H109N23O20S2 and a molecular weight of 1608.87 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175697511
• Molecular Formula: C66H109N23O20S2
• Molecular Weight: 1608.87 g/mol
• Exact Mass: 1607.77
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCN)C(C)(C)S)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C66H109N23O20S2/c1-31(90)48(60(104)82-40(18-22-68)54(98)78-39(8-6-26-77-65(75)109)53(97)86-46(30-110)59(103)81-42(20-24-70)56(100)88-49(32(2)91)61(105)85-45(63(107)108)28-34-11-15-36(93)16-12-34)87-55(99)41(19-23-69)80-52(96)38(7-5-25-76-64(73)74)79-57(101)44(29-47(72)94)84-62(106)50(66(3,4)111)89-58(102)43(83-51(95)37(71)17-21-67)27-33-9-13-35(92)14-10-33/h9-16,31-32,37-46,48-50,90-93,110-111H,5-8,17-30,67-71H2,1-4H3,(H2,72,94)(H,78,98)(H,79,101)(H,80,96)(H,81,103)(H,82,104)(H,83,95)(H,84,106)(H,85,105)(H,86,97)(H,87,99)(H,88,100)(H,89,102)(H,107,108)(H4,73,74,76)(H3,75,77,109)/t31-,32-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,48+,49+,50-/m1/s1
• InChIKey: BZCCWZUUPSLIGX-XNLRIJGNSA-N
• XLogP: -10.72
• TPSA: 760.13 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.87
LogP ≤ 5	-10.72
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,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175697511) is (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

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

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is BZCCWZUUPSLIGX-XNLRIJGNSA-N. The full InChI is InChI=1S/C66H109N23O20S2/c1-31(90)48(60(104)82-40(18-22-68)54(98)78-39(8-6-26-77-65(75)109)53(97)86-46(30-110)59(103)81-42(20-24-70)56(100)88-49(32(2)91)61(105)85-45(63(107)108)28-34-11-15-36(93)16-12-34)87-55(99)41(19-23-69)80-52(96)38(7-5-25-76-64(73)74)79-57(101)44(29-47(72)94)84-62(106)50(66(3,4)111)89-58(102)43(83-51(95)37(71)17-21-67)27-33-9-13-35(92)14-10-33/h9-16,31-32,37-46,48-50,90-93,110-111H,5-8,17-30,67-71H2,1-4H3,(H2,72,94)(H,78,98)(H,79,101)(H,80,96)(H,81,103)(H,82,104)(H,83,95)(H,84,106)(H,85,105)(H,86,97)(H,87,99)(H,88,100)(H,89,102)(H,107,108)(H4,73,74,76)(H3,75,77,109)/t31-,32-,37+,38+,39+,40-,41+,42+,43+,44+,45+,46+,48+,49+,50-/m1/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1608.87 g/mol, XLogP of -10.72, 51 rotatable bonds, 29 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2,4-diaminobutanoyl]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]-5-(carbamoylamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175697511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).