3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid

C93H139IN24O34S6 — CID 167093029

About 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid

3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid (PubChem CID 167093029) has the molecular formula C93H139IN24O34S6 and a molecular weight of 2456.58 g/mol. Its IUPAC name is 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid
• PubChem CID: 167093029
• Molecular Formula: C93H139IN24O34S6
• Molecular Weight: 2456.58 g/mol
• Exact Mass: 2454.73
• IUPAC Name: 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid
• SMILES: C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)COCCOCCNI)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
• InChI: InChI=1S/C93H139IN24O34S6/c1-52-81(136)109-68-51-158-157-48-65-87(142)105-59(16-17-75(127)128)83(138)107-61(37-55-10-14-57(121)15-11-55)84(139)110-67(50-156-153-46-63(103-71(123)39-99-92(147)79(53(2)119)113-90(68)145)85(140)106-60(80(96)135)36-54-8-12-56(120)13-9-54)89(144)112-66(88(143)108-62(38-70(95)122)93(148)118-21-5-7-69(118)91(146)101-52)49-155-154-47-64(86(141)111-65)104-74(126)45-152-34-32-149-30-19-98-82(137)58(102-73(125)44-151-35-33-150-31-20-100-94)6-3-4-18-97-72(124)40-114-22-24-115(41-76(129)130)26-28-117(43-78(133)134)29-27-116(25-23-114)42-77(131)132/h8-15,52-53,58-69,79,100,119-121H,3-7,16-51H2,1-2H3,(H2,95,122)(H2,96,135)(H,97,124)(H,98,137)(H,99,147)(H,101,146)(H,102,125)(H,103,123)(H,104,126)(H,105,142)(H,106,140)(H,107,138)(H,108,143)(H,109,136)(H,110,139)(H,111,141)(H,112,144)(H,113,145)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t52-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,79-/m0/s1
• InChIKey: HJQQNFOZABYHGW-IZHDTKNOSA-N
• XLogP: -10.01
• TPSA: 843.89 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 41
• Rotatable Bonds: 45
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2456.58
LogP ≤ 5	-10.01
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid (CID 167093029) is 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)COCCOCCNC(=O)[C@H](CCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)NC(=O)COCCOCCNI)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid?

The InChIKey is HJQQNFOZABYHGW-IZHDTKNOSA-N. The full InChI is InChI=1S/C93H139IN24O34S6/c1-52-81(136)109-68-51-158-157-48-65-87(142)105-59(16-17-75(127)128)83(138)107-61(37-55-10-14-57(121)15-11-55)84(139)110-67(50-156-153-46-63(103-71(123)39-99-92(147)79(53(2)119)113-90(68)145)85(140)106-60(80(96)135)36-54-8-12-56(120)13-9-54)89(144)112-66(88(143)108-62(38-70(95)122)93(148)118-21-5-7-69(118)91(146)101-52)49-155-154-47-64(86(141)111-65)104-74(126)45-152-34-32-149-30-19-98-82(137)58(102-73(125)44-151-35-33-150-31-20-100-94)6-3-4-18-97-72(124)40-114-22-24-115(41-76(129)130)26-28-117(43-78(133)134)29-27-116(25-23-114)42-77(131)132/h8-15,52-53,58-69,79,100,119-121H,3-7,16-51H2,1-2H3,(H2,95,122)(H2,96,135)(H,97,124)(H,98,137)(H,99,147)(H,101,146)(H,102,125)(H,103,123)(H,104,126)(H,105,142)(H,106,140)(H,107,138)(H,108,143)(H,109,136)(H,110,139)(H,111,141)(H,112,144)(H,113,145)(H,127,128)(H,129,130)(H,131,132)(H,133,134)/t52-,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,79-/m0/s1.

What are the key properties of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid?

3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid has a molecular weight of 2456.58 g/mol, XLogP of -10.01, 45 rotatable bonds, 26 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-21-[[2-[2-[2-[[(2S)-2-[[2-[2-[2-(iodoamino)ethoxy]ethoxy]acetyl]amino]-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoyl]amino]ethoxy]ethoxy]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]dopentacontan-27-yl]propanoic acid is sourced from PubChem (CID 167093029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).