2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

C103H147ClCu2N18O24S2 — CID 162276457

About 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 162276457) has the molecular formula C103H147ClCu2N18O24S2 and a molecular weight of 2248.86 g/mol. Its IUPAC name is 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 162276457
• Molecular Formula: C103H147ClCu2N18O24S2
• Molecular Weight: 2248.86 g/mol
• Exact Mass: 2246.86
• IUPAC Name: 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
• SMILES: C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(CNC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](C)Cc3cnc[nH]3)C(C)CC)CC(C)C)cc2)CC1.CCC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(C)C)C(=O)N1.[64Cu].[64Cu]
• InChI: InChI=1S/C62H83ClN10O17S2.C41H64N8O7.2Cu/c1-4-50(75)47-33-91-92-34-48(62(90)73-29-43(74)26-49(73)54(79)25-40(19-38-10-11-51(76)44(63)20-38)60(88)67-46(27-56(81)82)53(78)23-39(18-36(2)3)59(87)68-47)69-61(89)41(22-42-28-64-35-65-42)24-52(77)45(21-37-8-6-5-7-9-37)66-55(80)30-70-12-14-71(31-57(83)84)16-17-72(15-13-70)32-58(85)86;1-7-29(4)39(46-40(55)30(5)19-35-23-42-27-45-35)36(51)20-34(18-28(2)3)41(56)44-22-33-10-8-32(9-11-33)21-43-37(52)25-48-14-12-47(24-31(6)50)13-16-49(17-15-48)26-38(53)54;;/h5-11,20,28,35-36,39-41,43,45-49,74,76H,4,12-19,21-27,29-34H2,1-3H3,(H,64,65)(H,66,80)(H,67,88)(H,68,87)(H,69,89)(H,81,82)(H,83,84)(H,85,86);8-11,23,27-30,34,39,50H,6-7,12-22,24-26H2,1-5H3,(H,42,45)(H,43,52)(H,44,56)(H,46,55)(H,53,54);;/t39-,40-,41-,43-,45+,46+,47+,48+,49+;29?,30-,34+,39-;;/m10../s1/i;;2*1+0
• InChIKey: LOFGGUSHOPQQOC-ZWECVDTASA-N
• XLogP: 4.15
• TPSA: 596.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 46
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2248.86
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid (CID 162276457) is 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NCc2ccc(CNC(=O)[C@@H](CC(=O)[C@@H](NC(=O)[C@@H](C)Cc3cnc[nH]3)C(C)CC)CC(C)C)cc2)CC1.CCC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(C)C)C(=O)N1.[64Cu].[64Cu].

What is the InChIKey of 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is LOFGGUSHOPQQOC-ZWECVDTASA-N. The full InChI is InChI=1S/C62H83ClN10O17S2.C41H64N8O7.2Cu/c1-4-50(75)47-33-91-92-34-48(62(90)73-29-43(74)26-49(73)54(79)25-40(19-38-10-11-51(76)44(63)20-38)60(88)67-46(27-56(81)82)53(78)23-39(18-36(2)3)59(87)68-47)69-61(89)41(22-42-28-64-35-65-42)24-52(77)45(21-37-8-6-5-7-9-37)66-55(80)30-70-12-14-71(31-57(83)84)16-17-72(15-13-70)32-58(85)86;1-7-29(4)39(46-40(55)30(5)19-35-23-42-27-45-35)36(51)20-34(18-28(2)3)41(56)44-22-33-10-8-32(9-11-33)21-43-37(52)25-48-14-12-47(24-31(6)50)13-16-49(17-15-48)26-38(53)54;;/h5-11,20,28,35-36,39-41,43,45-49,74,76H,4,12-19,21-27,29-34H2,1-3H3,(H,64,65)(H,66,80)(H,67,88)(H,68,87)(H,69,89)(H,81,82)(H,83,84)(H,85,86);8-11,23,27-30,34,39,50H,6-7,12-22,24-26H2,1-5H3,(H,42,45)(H,43,52)(H,44,56)(H,46,55)(H,53,54);;/t39-,40-,41-,43-,45+,46+,47+,48+,49+;29?,30-,34+,39-;;/m10../s1/i;;2*1+0.

What are the key properties of 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid?

2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 2248.86 g/mol, XLogP of 4.15, 46 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8R,11R,14S,17R,20S,22R)-3-[[(2R,5S)-5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-2-(1H-imidazol-5-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-8-propanoyl-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-14-yl]acetic acid;bis(copper-64);2-[4-(2-hydroxyprop-2-enyl)-7-[2-[[4-[[[(2R,5S)-5-[[(2S)-3-(1H-imidazol-5-yl)-2-methylpropanoyl]amino]-6-methyl-2-(2-methylpropyl)-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 162276457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).