(2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid

C93H139N19O30P2S — CID 170990709

About (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid (PubChem CID 170990709) has the molecular formula C93H139N19O30P2S and a molecular weight of 2097.25 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid
• PubChem CID: 170990709
• Molecular Formula: C93H139N19O30P2S
• Molecular Weight: 2097.25 g/mol
• Exact Mass: 2095.91
• IUPAC Name: (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)OP(=O)(O)O)[C@@H](C)OP(=O)(O)O)C(C)C
• InChI: InChI=1S/C93H139N19O30P2S/c1-52(2)74(108-78(118)60(96)41-45-145-7)89(129)110-77(55(6)142-144(138,139)140)91(131)111-76(54(5)141-143(135,136)137)90(130)105-67(48-58-30-17-10-18-31-58)84(124)104-68(49-59-32-19-11-20-33-59)85(125)109-75(53(3)4)92(132)112-44-25-36-71(112)88(128)107-70(51-114)87(127)100-63(38-40-73(116)117)81(121)106-69(50-113)86(126)99-62(37-39-72(97)115)80(120)102-66(47-57-28-15-9-16-29-57)83(123)103-65(46-56-26-13-8-14-27-56)82(122)98-61(34-21-12-23-42-94)79(119)101-64(93(133)134)35-22-24-43-95/h8-11,13-20,26-33,52-55,60-71,74-77,113-114H,12,21-25,34-51,94-96H2,1-7H3,(H2,97,115)(H,98,122)(H,99,126)(H,100,127)(H,101,119)(H,102,120)(H,103,123)(H,104,124)(H,105,130)(H,106,121)(H,107,128)(H,108,118)(H,109,125)(H,110,129)(H,111,131)(H,116,117)(H,133,134)(H2,135,136,137)(H2,138,139,140)/t54-,55-,60+,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71+,74+,75+,76+,77+/m1/s1
• InChIKey: YVMIBVPETOXDGJ-CZUFXPMQSA-N
• XLogP: -4.03
• TPSA: 797.44 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 28
• Rotatable Bonds: 66
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.25
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid (CID 170990709) is (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)[C@@H](C)OP(=O)(O)O)[C@@H](C)OP(=O)(O)O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid?

The InChIKey is YVMIBVPETOXDGJ-CZUFXPMQSA-N. The full InChI is InChI=1S/C93H139N19O30P2S/c1-52(2)74(108-78(118)60(96)41-45-145-7)89(129)110-77(55(6)142-144(138,139)140)91(131)111-76(54(5)141-143(135,136)137)90(130)105-67(48-58-30-17-10-18-31-58)84(124)104-68(49-59-32-19-11-20-33-59)85(125)109-75(53(3)4)92(132)112-44-25-36-71(112)88(128)107-70(51-114)87(127)100-63(38-40-73(116)117)81(121)106-69(50-113)86(126)99-62(37-39-72(97)115)80(120)102-66(47-57-28-15-9-16-29-57)83(123)103-65(46-56-26-13-8-14-27-56)82(122)98-61(34-21-12-23-42-94)79(119)101-64(93(133)134)35-22-24-43-95/h8-11,13-20,26-33,52-55,60-71,74-77,113-114H,12,21-25,34-51,94-96H2,1-7H3,(H2,97,115)(H,98,122)(H,99,126)(H,100,127)(H,101,119)(H,102,120)(H,103,123)(H,104,124)(H,105,130)(H,106,121)(H,107,128)(H,108,118)(H,109,125)(H,110,129)(H,111,131)(H,116,117)(H,133,134)(H2,135,136,137)(H2,138,139,140)/t54-,55-,60+,61+,62-,63+,64+,65+,66-,67+,68+,69+,70+,71+,74+,75+,76+,77+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid has a molecular weight of 2097.25 g/mol, XLogP of -4.03, 66 rotatable bonds, 26 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-7-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]heptanoyl]amino]hexanoic acid is sourced from PubChem (CID 170990709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).