2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid

C100H146BN21O24S — CID 174150366

About 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid

2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid (PubChem CID 174150366) has the molecular formula C100H146BN21O24S and a molecular weight of 2069.27 g/mol. Its IUPAC name is 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid
• PubChem CID: 174150366
• Molecular Formula: C100H146BN21O24S
• Molecular Weight: 2069.27 g/mol
• Exact Mass: 2068.07
• IUPAC Name: 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN(Cc1cccc(B(OC)OC)c1)C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCNC)C(=O)N[C@@H](Cc1cn(CC(=O)O)c2ccccc12)C(=O)N(C)C)C(=O)NCC(N)=O)N(C)C(C)O
• InChI: InChI=1S/C100H146BN21O24S/c1-16-17-29-81(118(13)59(7)123)94(138)109-72(39-56(2)3)91(135)115-79(89(133)106-48-85(103)128)54-147-55-86(129)107-75(42-61-32-34-66(125)35-33-61)98(142)117(12)58(6)88(132)111-77(46-84(102)127)99(143)121-38-23-31-82(121)95(139)114-78(52-119(60(8)124)49-62-24-22-25-65(41-62)101(145-14)146-15)93(137)112-74(40-57(4)5)100(144)122-51-67(126)45-83(122)96(140)110-73(43-63-47-105-70-28-20-18-26-68(63)70)92(136)108-71(36-37-104-9)90(134)113-76(97(141)116(10)11)44-64-50-120(53-87(130)131)80-30-21-19-27-69(64)80/h18-22,24-28,30,32-35,41,47,50,56-60,67,71-79,81-83,104-105,123-126H,16-17,23,29,31,36-40,42-46,48-49,51-55H2,1-15H3,(H2,102,127)(H2,103,128)(H,106,133)(H,107,129)(H,108,136)(H,109,138)(H,110,140)(H,111,132)(H,112,137)(H,113,134)(H,114,139)(H,115,135)(H,130,131)/t58-,59?,60?,67+,71-,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,83-/m0/s1
• InChIKey: DKPIGESIYFTRGY-LJMCIDBCSA-N
• XLogP: -2.24
• TPSA: 634.33 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 59
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2069.27
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid (CID 174150366) is 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid is CCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CN(Cc1cccc(B(OC)OC)c1)C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCNC)C(=O)N[C@@H](Cc1cn(CC(=O)O)c2ccccc12)C(=O)N(C)C)C(=O)NCC(N)=O)N(C)C(C)O.

What is the InChIKey of 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid?

The InChIKey is DKPIGESIYFTRGY-LJMCIDBCSA-N. The full InChI is InChI=1S/C100H146BN21O24S/c1-16-17-29-81(118(13)59(7)123)94(138)109-72(39-56(2)3)91(135)115-79(89(133)106-48-85(103)128)54-147-55-86(129)107-75(42-61-32-34-66(125)35-33-61)98(142)117(12)58(6)88(132)111-77(46-84(102)127)99(143)121-38-23-31-82(121)95(139)114-78(52-119(60(8)124)49-62-24-22-25-65(41-62)101(145-14)146-15)93(137)112-74(40-57(4)5)100(144)122-51-67(126)45-83(122)96(140)110-73(43-63-47-105-70-28-20-18-26-68(63)70)92(136)108-71(36-37-104-9)90(134)113-76(97(141)116(10)11)44-64-50-120(53-87(130)131)80-30-21-19-27-69(64)80/h18-22,24-28,30,32-35,41,47,50,56-60,67,71-79,81-83,104-105,123-126H,16-17,23,29,31,36-40,42-46,48-49,51-55H2,1-15H3,(H2,102,127)(H2,103,128)(H,106,133)(H,107,129)(H,108,136)(H,109,138)(H,110,140)(H,111,132)(H,112,137)(H,113,134)(H,114,139)(H,115,135)(H,130,131)/t58-,59?,60?,67+,71-,72-,73-,74-,75-,76-,77-,78-,79-,81-,82-,83-/m0/s1.

What are the key properties of 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid?

2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid has a molecular weight of 2069.27 g/mol, XLogP of -2.24, 59 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2R)-3-[(2-amino-2-oxoethyl)amino]-2-[[(2S)-2-[[(2S)-2-[1-hydroxyethyl(methyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-oxopropyl]sulfanylacetyl]amino]-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3-dimethoxyboranylphenyl)methyl-(1-hydroxyethyl)amino]propanoyl]amino]-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-(methylamino)butanoyl]amino]-3-(dimethylamino)-3-oxopropyl]indol-1-yl]acetic acid is sourced from PubChem (CID 174150366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).