7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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)

C120H167ClCu2N18O34S2 — CID 162288756

About 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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)

7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 162288756) has the molecular formula C120H167ClCu2N18O34S2 and a molecular weight of 2633.19 g/mol. Its IUPAC name is 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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: 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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: 162288756
• Molecular Formula: C120H167ClCu2N18O34S2
• Molecular Weight: 2633.19 g/mol
• Exact Mass: 2630.96
• IUPAC Name: 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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(CCC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(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(CCC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu].[64Cu]
• InChI: InChI=1S/C68H93ClN10O21S2.C52H74N8O13.2Cu/c1-4-55(82)51-37-101-102-38-52(67(98)79-33-46(81)30-54(79)58(85)29-43(24-40-9-12-56(83)48(69)25-40)64(95)71-32-45(80)26-42(23-39(2)3)66(97)73-51)74-65(96)41(10-14-60(87)88)28-57(84)50(27-44-31-70-49-8-6-5-7-47(44)49)72-59(86)13-11-53(68(99)100)78-21-19-76(35-62(91)92)17-15-75(34-61(89)90)16-18-77(20-22-78)36-63(93)94;1-4-34(2)49(56-50(70)35(3)27-39-30-54-42-8-6-5-7-41(39)42)44(62)28-38(14-18-45(53)63)51(71)55-29-37-11-9-36(10-12-37)13-15-40(61)16-17-43(52(72)73)60-25-23-58(32-47(66)67)21-19-57(31-46(64)65)20-22-59(24-26-60)33-48(68)69;;/h5-9,12,25,31,39,41-43,46,50-54,70,81,83H,4,10-11,13-24,26-30,32-38H2,1-3H3,(H,71,95)(H,72,86)(H,73,97)(H,74,96)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,99,100);5-12,30,34-35,38,43,49,54H,4,13-29,31-33H2,1-3H3,(H2,53,63)(H,55,71)(H,56,70)(H,64,65)(H,66,67)(H,68,69)(H,72,73);;/t41?,42-,43-,46-,50+,51+,52+,53?,54+;34?,35-,38+,43?,49-;;/m10../s1/i;;2*1+0
• InChIKey: JSZAVFQDBDQEDQ-HHRHRGQBSA-N
• XLogP: 3.80
• TPSA: 774.08 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 35
• Rotatable Bonds: 57
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2633.19
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	35

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-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 162288756) is 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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(CCC(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(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(CCC(=O)CCC(C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu].[64Cu].

What is the InChIKey of 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 JSZAVFQDBDQEDQ-HHRHRGQBSA-N. The full InChI is InChI=1S/C68H93ClN10O21S2.C52H74N8O13.2Cu/c1-4-55(82)51-37-101-102-38-52(67(98)79-33-46(81)30-54(79)58(85)29-43(24-40-9-12-56(83)48(69)25-40)64(95)71-32-45(80)26-42(23-39(2)3)66(97)73-51)74-65(96)41(10-14-60(87)88)28-57(84)50(27-44-31-70-49-8-6-5-7-47(44)49)72-59(86)13-11-53(68(99)100)78-21-19-76(35-62(91)92)17-15-75(34-61(89)90)16-18-77(20-22-78)36-63(93)94;1-4-34(2)49(56-50(70)35(3)27-39-30-54-42-8-6-5-7-41(39)42)44(62)28-38(14-18-45(53)63)51(71)55-29-37-11-9-36(10-12-37)13-15-40(61)16-17-43(52(72)73)60-25-23-58(32-47(66)67)21-19-57(31-46(64)65)20-22-59(24-26-60)33-48(68)69;;/h5-9,12,25,31,39,41-43,46,50-54,70,81,83H,4,10-11,13-24,26-30,32-38H2,1-3H3,(H,71,95)(H,72,86)(H,73,97)(H,74,96)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,99,100);5-12,30,34-35,38,43,49,54H,4,13-29,31-33H2,1-3H3,(H2,53,63)(H,55,71)(H,56,70)(H,64,65)(H,66,67)(H,68,69)(H,72,73);;/t41?,42-,43-,46-,50+,51+,52+,53?,54+;34?,35-,38+,43?,49-;;/m10../s1/i;;2*1+0.

What are the key properties of 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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)?

7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 2633.19 g/mol, XLogP of 3.80, 57 rotatable bonds, 20 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[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]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]heptanoic acid;(4S,7S)-7-[[4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]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 162288756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).