(4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)

C110H147ClCu2N16O30S2+2 — CID 160616170

About (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)

(4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+) (PubChem CID 160616170) has the molecular formula C110H147ClCu2N16O30S2+2 and a molecular weight of 2400.91 g/mol. Its IUPAC name is (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+).

Molecular Properties

• Compound Name: (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)
• PubChem CID: 160616170
• Molecular Formula: C110H147ClCu2N16O30S2+2
• Molecular Weight: 2400.91 g/mol
• Exact Mass: 2398.82
• IUPAC Name: (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](CC(=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)N2CC(O)CC2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1)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)CC2)cc1.[64Cu+2].[64Cu]
• InChI: InChI=1S/C110H147ClN16O30S2.2Cu/c1-5-65(4)102(94(135)49-69(20-27-95(112)136)103(148)115-53-67-16-14-66(15-17-67)18-22-76(128)23-24-87(109(154)155)125-38-34-121(58-98(140)141)30-31-122(35-39-125)59-99(142)143)120-107(152)73(45-74-54-113-82-12-8-6-10-79(74)82)50-92(133)85-62-158-159-63-86(108(153)127-57-78(130)52-89(127)93(134)51-72(43-68-19-26-90(131)81(111)44-68)104(149)116-56-77(129)46-71(42-64(2)3)106(151)118-85)119-105(150)70(21-29-97(138)139)48-91(132)84(47-75-55-114-83-13-9-7-11-80(75)83)117-96(137)28-25-88(110(156)157)126-40-36-123(60-100(144)145)32-33-124(37-41-126)61-101(146)147;;/h6-17,19,26,44,54-55,64-65,69-73,78,84-89,102,113-114,130-131H,5,18,20-25,27-43,45-53,56-63H2,1-4H3,(H2,112,136)(H,115,148)(H,116,149)(H,117,137)(H,118,151)(H,119,150)(H,120,152)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,154,155)(H,156,157);;/q;;+2/t65?,69-,70+,71-,72-,73-,78?,84+,85+,86+,87?,88?,89?,102+;;/m1../s1/i;2*1+0
• InChIKey: LHIVUVJAAIWIRF-XZXWOAORSA-N
• XLogP: 4.01
• TPSA: 693.00 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2400.91
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	18
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 (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)?

The IUPAC name of (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+) (CID 160616170) is (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+).

What is the SMILES notation for (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)?

The canonical SMILES for (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+) is CCC(C)[C@H](NC(=O)[C@@H](CC(=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)N2CC(O)CC2C(=O)C[C@@H](Cc2ccc(O)c(Cl)c2)C(=O)NCC(=O)C[C@@H](CC(C)C)C(=O)N1)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)CC2)cc1.[64Cu+2].[64Cu].

What is the InChIKey of (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)?

The InChIKey is LHIVUVJAAIWIRF-XZXWOAORSA-N. The full InChI is InChI=1S/C110H147ClN16O30S2.2Cu/c1-5-65(4)102(94(135)49-69(20-27-95(112)136)103(148)115-53-67-16-14-66(15-17-67)18-22-76(128)23-24-87(109(154)155)125-38-34-121(58-98(140)141)30-31-122(35-39-125)59-99(142)143)120-107(152)73(45-74-54-113-82-12-8-6-10-79(74)82)50-92(133)85-62-158-159-63-86(108(153)127-57-78(130)52-89(127)93(134)51-72(43-68-19-26-90(131)81(111)44-68)104(149)116-56-77(129)46-71(42-64(2)3)106(151)118-85)119-105(150)70(21-29-97(138)139)48-91(132)84(47-75-55-114-83-13-9-7-11-80(75)83)117-96(137)28-25-88(110(156)157)126-40-36-123(60-100(144)145)32-33-124(37-41-126)61-101(146)147;;/h6-17,19,26,44,54-55,64-65,69-73,78,84-89,102,113-114,130-131H,5,18,20-25,27-43,45-53,56-63H2,1-4H3,(H2,112,136)(H,115,148)(H,116,149)(H,117,137)(H,118,151)(H,119,150)(H,120,152)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,154,155)(H,156,157);;/q;;+2/t65?,69-,70+,71-,72-,73-,78?,84+,85+,86+,87?,88?,89?,102+;;/m1../s1/i;2*1+0.

What are the key properties of (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+)?

(4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+) has a molecular weight of 2400.91 g/mol, XLogP of 4.01, 54 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-4-[[(3R,8R,11R,17R)-8-[(3R)-4-[[(4S,7R)-10-amino-7-[[4-[6-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-6-carboxy-3-oxohexyl]phenyl]methylcarbamoyl]-3-methyl-5,10-dioxodecan-4-yl]amino]-3-(1H-indol-3-ylmethyl)-4-oxobutanoyl]-17-[(3-chloro-4-hydroxyphenyl)methyl]-22-hydroxy-11-(2-methylpropyl)-2,10,13,16,19-pentaoxo-5,6-dithia-1,9,15-triazabicyclo[18.3.0]tricosan-3-yl]carbamoyl]-7-[[4-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-4-carboxybutanoyl]amino]-8-(1H-indol-3-yl)-6-oxooctanoic acid;copper-64;copper-64(2+) is sourced from PubChem (CID 160616170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).