(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C80H133N25O23S2 — CID 175843664

About (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175843664) has the molecular formula C80H133N25O23S2 and a molecular weight of 1877.23 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175843664
• Molecular Formula: C80H133N25O23S2
• Molecular Weight: 1877.23 g/mol
• Exact Mass: 1875.94
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCN)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](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)(C)S
• InChI: InChI=1S/C80H133N25O23S2/c1-9-38(4)59(101-72(121)56-33-45(110)35-105(56)77(126)58(87)37(2)3)73(122)104-62(80(7,8)130)76(125)98-52(31-41-12-16-43(108)17-13-41)69(118)94-47(20-25-81)65(114)97-53(34-57(86)111)70(119)91-46(11-10-30-90-79(88)89)63(112)92-50(23-28-84)67(116)102-60(39(5)106)74(123)95-48(21-26-82)64(113)93-51(24-29-85)68(117)103-61(40(6)107)75(124)96-49(22-27-83)66(115)100-55(36-129)71(120)99-54(78(127)128)32-42-14-18-44(109)19-15-42/h12-19,37-40,45-56,58-62,106-110,129-130H,9-11,20-36,81-85,87H2,1-8H3,(H2,86,111)(H,91,119)(H,92,112)(H,93,113)(H,94,118)(H,95,123)(H,96,124)(H,97,114)(H,98,125)(H,99,120)(H,100,115)(H,101,121)(H,102,116)(H,103,117)(H,104,122)(H,127,128)(H4,88,89,90)/t38-,39+,40+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-,60-,61-,62+/m0/s1
• InChIKey: ZHKHITRHKDPYTN-UFKJIDCTSA-N
• XLogP: -11.18
• TPSA: 829.77 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 31
• Rotatable Bonds: 57
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.23
LogP ≤ 5	-11.18
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	31

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-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175843664) is (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC[C@H](C)[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCN)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](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)(C)S.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZHKHITRHKDPYTN-UFKJIDCTSA-N. The full InChI is InChI=1S/C80H133N25O23S2/c1-9-38(4)59(101-72(121)56-33-45(110)35-105(56)77(126)58(87)37(2)3)73(122)104-62(80(7,8)130)76(125)98-52(31-41-12-16-43(108)17-13-41)69(118)94-47(20-25-81)65(114)97-53(34-57(86)111)70(119)91-46(11-10-30-90-79(88)89)63(112)92-50(23-28-84)67(116)102-60(39(5)106)74(123)95-48(21-26-82)64(113)93-51(24-29-85)68(117)103-61(40(6)107)75(124)96-49(22-27-83)66(115)100-55(36-129)71(120)99-54(78(127)128)32-42-14-18-44(109)19-15-42/h12-19,37-40,45-56,58-62,106-110,129-130H,9-11,20-36,81-85,87H2,1-8H3,(H2,86,111)(H,91,119)(H,92,112)(H,93,113)(H,94,118)(H,95,123)(H,96,124)(H,97,114)(H,98,125)(H,99,120)(H,100,115)(H,101,121)(H,102,116)(H,103,117)(H,104,122)(H,127,128)(H4,88,89,90)/t38-,39+,40+,45+,46-,47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,58-,59-,60-,61-,62+/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1877.23 g/mol, XLogP of -11.18, 57 rotatable bonds, 31 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2R)-4-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175843664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).