7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid

C109H155ClCu2N14O32S2+2 — CID 162288722

About 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid

7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid (PubChem CID 162288722) has the molecular formula C109H155ClCu2N14O32S2+2 and a molecular weight of 2400.95 g/mol. Its IUPAC name is 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid.

Molecular Properties

• Compound Name: 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid
• PubChem CID: 162288722
• Molecular Formula: C109H155ClCu2N14O32S2+2
• Molecular Weight: 2400.95 g/mol
• Exact Mass: 2398.86
• IUPAC Name: 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid
• SMILES: CC(C)C[C@@H]1CC(=O)CNC(=O)[C@H](Cc2ccc(O)c(Cl)c2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(C(=O)O)N2CCNCCN(CC(=O)O)CC2)CSSC[C@@H](C)NC1=O.CCC(=O)O.CCC(C)[C@H](NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CCC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu+2].[64Cu]
• InChI: InChI=1S/C58H81ClN8O17S2.C48H68N6O13.C3H6O2.2Cu/c1-33(2)20-38-24-41(69)28-61-54(79)39(21-36-6-11-48(71)43(59)22-36)26-50(73)47-27-42(70)29-67(47)57(82)45(32-86-85-31-34(3)62-56(38)81)64-55(80)37(7-13-52(75)76)25-49(72)44(23-35-4-8-40(68)9-5-35)63-51(74)12-10-46(58(83)84)66-17-15-60-14-16-65(18-19-66)30-53(77)78;1-4-31(2)45(51-47(65)37(25-32(3)55)26-34-10-14-38(56)15-11-34)41(58)27-36(12-18-42(49)59)46(64)50-28-35-7-5-33(6-8-35)9-13-39(57)16-17-40(48(66)67)54-23-21-52(29-43(60)61)19-20-53(22-24-54)30-44(62)63;1-2-3(4)5;;/h4-6,8-9,11,22,33-34,37-39,42,44-47,60,68,70-71H,7,10,12-21,23-32H2,1-3H3,(H,61,79)(H,62,81)(H,63,74)(H,64,80)(H,75,76)(H,77,78)(H,83,84);5-8,10-11,14-15,31,36-37,40,45,56H,4,9,12-13,16-30H2,1-3H3,(H2,49,59)(H,50,64)(H,51,65)(H,60,61)(H,62,63)(H,66,67);2H2,1H3,(H,4,5);;/q;;;;+2/t34-,37+,38-,39-,42-,44+,45+,46?,47+;31?,36-,37+,40?,45+;;;/m11.../s1/i;;;2*1+0
• InChIKey: KMXCHQCVBDFCDH-YDRAVPIMSA-N
• XLogP: 4.16
• TPSA: 710.67 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 52
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.95
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid?

The IUPAC name of 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid (CID 162288722) is 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid.

What is the SMILES notation for 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid?

The canonical SMILES for 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid is CC(C)C[C@@H]1CC(=O)CNC(=O)[C@H](Cc2ccc(O)c(Cl)c2)CC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCC(C(=O)O)N2CCNCCN(CC(=O)O)CC2)CSSC[C@@H](C)NC1=O.CCC(=O)O.CCC(C)[C@H](NC(=O)[C@@H](CC(C)=O)Cc1ccc(O)cc1)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CCC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu+2].[64Cu].

What is the InChIKey of 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid?

The InChIKey is KMXCHQCVBDFCDH-YDRAVPIMSA-N. The full InChI is InChI=1S/C58H81ClN8O17S2.C48H68N6O13.C3H6O2.2Cu/c1-33(2)20-38-24-41(69)28-61-54(79)39(21-36-6-11-48(71)43(59)22-36)26-50(73)47-27-42(70)29-67(47)57(82)45(32-86-85-31-34(3)62-56(38)81)64-55(80)37(7-13-52(75)76)25-49(72)44(23-35-4-8-40(68)9-5-35)63-51(74)12-10-46(58(83)84)66-17-15-60-14-16-65(18-19-66)30-53(77)78;1-4-31(2)45(51-47(65)37(25-32(3)55)26-34-10-14-38(56)15-11-34)41(58)27-36(12-18-42(49)59)46(64)50-28-35-7-5-33(6-8-35)9-13-39(57)16-17-40(48(66)67)54-23-21-52(29-43(60)61)19-20-53(22-24-54)30-44(62)63;1-2-3(4)5;;/h4-6,8-9,11,22,33-34,37-39,42,44-47,60,68,70-71H,7,10,12-21,23-32H2,1-3H3,(H,61,79)(H,62,81)(H,63,74)(H,64,80)(H,75,76)(H,77,78)(H,83,84);5-8,10-11,14-15,31,36-37,40,45,56H,4,9,12-13,16-30H2,1-3H3,(H2,49,59)(H,50,64)(H,51,65)(H,60,61)(H,62,63)(H,66,67);2H2,1H3,(H,4,5);;/q;;;;+2/t34-,37+,38-,39-,42-,44+,45+,46?,47+;31?,36-,37+,40?,45+;;;/m11.../s1/i;;;2*1+0.

What are the key properties of 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid?

7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid has a molecular weight of 2400.95 g/mol, XLogP of 4.16, 52 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxoheptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4-(carboxymethyl)-1,4,7-triazonan-1-yl]butanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-8-methyl-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-8-(4-hydroxyphenyl)-6-oxooctanoic acid;copper-64;copper-64(2+);propanoic acid is sourced from PubChem (CID 162288722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).