2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)

C109H156ClCu2N17O32S2 — CID 162281397

About 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)

2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64) (PubChem CID 162281397) has the molecular formula C109H156ClCu2N17O32S2 and a molecular weight of 2443.98 g/mol. Its IUPAC name is 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64).

Molecular Properties

• Compound Name: 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)
• PubChem CID: 162281397
• Molecular Formula: C109H156ClCu2N17O32S2
• Molecular Weight: 2443.98 g/mol
• Exact Mass: 2441.88
• IUPAC Name: 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)
• 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)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C)NC1=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(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu].[64Cu]
• InChI: InChI=1S/C61H86ClN9O19S2.C48H70N8O13.2Cu/c1-36(2)20-41-24-44(73)28-63-58(87)42(21-39-6-10-50(75)46(62)22-39)26-52(77)49-27-45(74)29-71(49)61(90)48(35-92-91-34-37(3)64-60(41)89)66-59(88)40(7-11-54(79)80)25-51(76)47(23-38-4-8-43(72)9-5-38)65-53(78)30-67-12-14-68(31-55(81)82)16-18-70(33-57(85)86)19-17-69(15-13-67)32-56(83)84;1-4-32(2)46(52-48(69)38(23-33(3)57)24-34-9-12-39(58)13-10-34)40(59)25-37(11-14-41(49)60)47(68)51-27-36-7-5-35(6-8-36)26-50-42(61)28-53-15-17-54(29-43(62)63)19-21-56(31-45(66)67)22-20-55(18-16-53)30-44(64)65;;/h4-6,8-10,22,36-37,40-42,45,47-49,72,74-75H,7,11-21,23-35H2,1-3H3,(H,63,87)(H,64,89)(H,65,78)(H,66,88)(H,79,80)(H,81,82)(H,83,84)(H,85,86);5-10,12-13,32,37-38,46,58H,4,11,14-31H2,1-3H3,(H2,49,60)(H,50,61)(H,51,68)(H,52,69)(H,62,63)(H,64,65)(H,66,67);;/t37-,40+,41-,42-,45-,47+,48+,49+;32?,37-,38+,46+;;/m11../s1/i;;2*1+0
• InChIKey: SBRXPYQHPKGGNR-IXENLDLTSA-N
• XLogP: 0.90
• TPSA: 720.39 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 50
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2443.98
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	19
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 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)?

The IUPAC name of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64) (CID 162281397) is 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64).

What is the SMILES notation for 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)?

The canonical SMILES for 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64) 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)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C)NC1=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(CNC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)cc1.[64Cu].[64Cu].

What is the InChIKey of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)?

The InChIKey is SBRXPYQHPKGGNR-IXENLDLTSA-N. The full InChI is InChI=1S/C61H86ClN9O19S2.C48H70N8O13.2Cu/c1-36(2)20-41-24-44(73)28-63-58(87)42(21-39-6-10-50(75)46(62)22-39)26-52(77)49-27-45(74)29-71(49)61(90)48(35-92-91-34-37(3)64-60(41)89)66-59(88)40(7-11-54(79)80)25-51(76)47(23-38-4-8-43(72)9-5-38)65-53(78)30-67-12-14-68(31-55(81)82)16-18-70(33-57(85)86)19-17-69(15-13-67)32-56(83)84;1-4-32(2)46(52-48(69)38(23-33(3)57)24-34-9-12-39(58)13-10-34)40(59)25-37(11-14-41(49)60)47(68)51-27-36-7-5-35(6-8-36)26-50-42(61)28-53-15-17-54(29-43(62)63)19-21-56(31-45(66)67)22-20-55(18-16-53)30-44(64)65;;/h4-6,8-10,22,36-37,40-42,45,47-49,72,74-75H,7,11-21,23-35H2,1-3H3,(H,63,87)(H,64,89)(H,65,78)(H,66,88)(H,79,80)(H,81,82)(H,83,84)(H,85,86);5-10,12-13,32,37-38,46,58H,4,11,14-31H2,1-3H3,(H2,49,60)(H,50,61)(H,51,68)(H,52,69)(H,62,63)(H,64,65)(H,66,67);;/t37-,40+,41-,42-,45-,47+,48+,49+;32?,37-,38+,46+;;/m11../s1/i;;2*1+0.

What are the key properties of 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64)?

2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64) has a molecular weight of 2443.98 g/mol, XLogP of 0.90, 50 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-[[[(2R,5S)-2-(3-amino-3-oxopropyl)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-6-methyl-4-oxooctanoyl]amino]methyl]phenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;(4S,7S)-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-oxo-7-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]octanoic acid;bis(copper-64) is sourced from PubChem (CID 162281397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).