(2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C106H158IN27O37S6 — CID 167092799

About (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 167092799) has the molecular formula C106H158IN27O37S6 and a molecular weight of 2721.89 g/mol. Its IUPAC name is (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 167092799
• Molecular Formula: C106H158IN27O37S6
• Molecular Weight: 2721.89 g/mol
• Exact Mass: 2719.87
• IUPAC Name: (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C=CCC(I)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N3)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(CC(N)=O)NC2=O
• InChI: InChI=1S/C106H158IN27O37S6/c1-9-13-78(107)109-27-37-170-38-39-171-53-83(142)113-67(14-10-11-26-110-81(140)45-130-29-31-131(50-89(149)150)33-35-133(52-91(153)154)36-34-132(32-30-130)51-90(151)152)104(166)129(8)49-87(146)128(7)48-86(145)127(6)47-85(144)126(5)46-84(143)125(4)44-82(141)115-72-55-173-174-57-74-99(161)118-69(42-79(108)138)105(167)134-28-12-15-77(134)102(164)112-60(2)93(155)120-76-59-177-176-56-73(122-97(72)159)98(160)116-66(24-25-88(147)148)94(156)117-68(40-62-16-20-64(136)21-17-62)95(157)121-75(100(162)123-74)58-175-172-54-71(114-80(139)43-111-103(165)92(61(3)135)124-101(76)163)96(158)119-70(106(168)169)41-63-18-22-65(137)23-19-63/h9,16-23,60-61,66-78,92,109,135-137H,1,10-15,24-59H2,2-8H3,(H2,108,138)(H,110,140)(H,111,165)(H,112,164)(H,113,142)(H,114,139)(H,115,141)(H,116,160)(H,117,156)(H,118,161)(H,119,158)(H,120,155)(H,121,157)(H,122,159)(H,123,162)(H,124,163)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,168,169)/t60-,61+,66-,67-,68-,69?,70-,71-,72-,73-,74-,75-,76-,77-,78?,92-/m0/s1
• InChIKey: ZNLQFFMFULYQMK-XNRMIQINSA-N
• XLogP: -10.28
• TPSA: 892.09 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 43
• Rotatable Bonds: 50
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2721.89
LogP ≤ 5	-10.28
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 167092799) is (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C=CCC(I)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N3)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(CC(N)=O)NC2=O.

What is the InChIKey of (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is ZNLQFFMFULYQMK-XNRMIQINSA-N. The full InChI is InChI=1S/C106H158IN27O37S6/c1-9-13-78(107)109-27-37-170-38-39-171-53-83(142)113-67(14-10-11-26-110-81(140)45-130-29-31-131(50-89(149)150)33-35-133(52-91(153)154)36-34-132(32-30-130)51-90(151)152)104(166)129(8)49-87(146)128(7)48-86(145)127(6)47-85(144)126(5)46-84(143)125(4)44-82(141)115-72-55-173-174-57-74-99(161)118-69(42-79(108)138)105(167)134-28-12-15-77(134)102(164)112-60(2)93(155)120-76-59-177-176-56-73(122-97(72)159)98(160)116-66(24-25-88(147)148)94(156)117-68(40-62-16-20-64(136)21-17-62)95(157)121-75(100(162)123-74)58-175-172-54-71(114-80(139)43-111-103(165)92(61(3)135)124-101(76)163)96(158)119-70(106(168)169)41-63-18-22-65(137)23-19-63/h9,16-23,60-61,66-78,92,109,135-137H,1,10-15,24-59H2,2-8H3,(H2,108,138)(H,110,140)(H,111,165)(H,112,164)(H,113,142)(H,114,139)(H,115,141)(H,116,160)(H,117,156)(H,118,161)(H,119,158)(H,120,155)(H,121,157)(H,122,159)(H,123,162)(H,124,163)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,168,169)/t60-,61+,66-,67-,68-,69?,70-,71-,72-,73-,74-,75-,76-,77-,78?,92-/m0/s1.

What are the key properties of (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 2721.89 g/mol, XLogP of -10.28, 50 rotatable bonds, 25 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R,4S,7S,16R,21R,24R,27S,30S,33R,38R,44S)-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[[2-[[2-[[2-[[2-[[(2S)-2-[[2-[2-[2-(1-iodobut-3-enylamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 167092799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).