5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)

C111H152ClCu2N17O30S2 — CID 158366448

About 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)

5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64) (PubChem CID 158366448) has the molecular formula C111H152ClCu2N17O30S2 and a molecular weight of 2431.97 g/mol. Its IUPAC name is 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64).

Molecular Properties

• Compound Name: 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)
• PubChem CID: 158366448
• Molecular Formula: C111H152ClCu2N17O30S2
• Molecular Weight: 2431.97 g/mol
• Exact Mass: 2429.86
• IUPAC Name: 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)
• SMILES: CCC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1.CCC(C)[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu].[64Cu]
• InChI: InChI=1S/C64H86ClN9O19S2.C47H66N8O11.2Cu/c1-4-52(77)48-34-94-95-35-49(63(91)74-31-43(76)28-51(74)55(80)27-40(22-37-9-12-53(78)45(65)23-37)60(88)67-30-42(75)24-39(21-36(2)3)62(90)69-48)70-61(89)38(10-14-57(82)83)26-54(79)47(25-41-29-66-46-8-6-5-7-44(41)46)68-56(81)13-11-50(64(92)93)73-19-17-71(32-58(84)85)15-16-72(18-20-73)33-59(86)87;1-4-30(2)44(52-45(63)31(3)23-35-27-49-37-8-6-5-7-36(35)37)39(56)24-34(13-15-40(48)57)46(64)51-26-33-11-9-32(10-12-33)25-50-41(58)16-14-38(47(65)66)55-21-19-53(28-42(59)60)17-18-54(20-22-55)29-43(61)62;;/h5-9,12,23,29,36,38-40,43,47-51,66,76,78H,4,10-11,13-22,24-28,30-35H2,1-3H3,(H,67,88)(H,68,81)(H,69,90)(H,70,89)(H,82,83)(H,84,85)(H,86,87)(H,92,93);5-12,27,30-31,34,38,44,49H,4,13-26,28-29H2,1-3H3,(H2,48,57)(H,50,58)(H,51,64)(H,52,63)(H,59,60)(H,61,62)(H,65,66);;/t38-,39+,40+,43+,47-,48-,49-,50?,51-;30?,31-,34+,38?,44-;;/m00../s1/i;;2*1+0
• InChIKey: ZNLILZBYXYTENO-SRTAGPBUSA-N
• XLogP: 4.15
• TPSA: 705.03 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2431.97
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)?

The IUPAC name of 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64) (CID 158366448) is 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64).

What is the SMILES notation for 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)?

The canonical SMILES for 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64) is CCC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1.CCC(C)[C@H](NC(=O)[C@@H](C)Cc1c[nH]c2ccccc12)C(=O)C[C@@H](CCC(N)=O)C(=O)NCc1ccc(CNC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu].[64Cu].

What is the InChIKey of 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)?

The InChIKey is ZNLILZBYXYTENO-SRTAGPBUSA-N. The full InChI is InChI=1S/C64H86ClN9O19S2.C47H66N8O11.2Cu/c1-4-52(77)48-34-94-95-35-49(63(91)74-31-43(76)28-51(74)55(80)27-40(22-37-9-12-53(78)45(65)23-37)60(88)67-30-42(75)24-39(21-36(2)3)62(90)69-48)70-61(89)38(10-14-57(82)83)26-54(79)47(25-41-29-66-46-8-6-5-7-44(41)46)68-56(81)13-11-50(64(92)93)73-19-17-71(32-58(84)85)15-16-72(18-20-73)33-59(86)87;1-4-30(2)44(52-45(63)31(3)23-35-27-49-37-8-6-5-7-36(35)37)39(56)24-34(13-15-40(48)57)46(64)51-26-33-11-9-32(10-12-33)25-50-41(58)16-14-38(47(65)66)55-21-19-53(28-42(59)60)17-18-54(20-22-55)29-43(61)62;;/h5-9,12,23,29,36,38-40,43,47-51,66,76,78H,4,10-11,13-22,24-28,30-35H2,1-3H3,(H,67,88)(H,68,81)(H,69,90)(H,70,89)(H,82,83)(H,84,85)(H,86,87)(H,92,93);5-12,27,30-31,34,38,44,49H,4,13-26,28-29H2,1-3H3,(H2,48,57)(H,50,58)(H,51,64)(H,52,63)(H,59,60)(H,61,62)(H,65,66);;/t38-,39+,40+,43+,47-,48-,49-,50?,51-;30?,31-,34+,38?,44-;;/m00../s1/i;;2*1+0.

What are the key properties of 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64)?

5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64) has a molecular weight of 2431.97 g/mol, XLogP of 4.15, 52 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoic acid;(4S,7S)-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-4-[[(3R,8R,11R,17R,20S,22R)-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-3-yl]carbamoyl]-8-(1H-indol-3-yl)-6-oxooctanoic acid;bis(copper-64) is sourced from PubChem (CID 158366448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).