5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)

C73H92ClGaN18O21S2 — CID 165411930

About 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)

5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+) (PubChem CID 165411930) has the molecular formula C73H92ClGaN18O21S2 and a molecular weight of 1725.16 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+).

Molecular Properties

• Compound Name: 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)
• PubChem CID: 165411930
• Molecular Formula: C73H92ClGaN18O21S2
• Molecular Weight: 1725.16 g/mol
• Exact Mass: 1723.51
• IUPAC Name: 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.[68Ga+3]
• InChI: InChI=1S/C73H95ClN18O21S2.Ga/c1-39(93)61-70(109)86-55(68(107)82-49(62(76)101)30-43-11-19-47(94)20-12-43)38-115-114-37-54(85-65(104)50(31-40-5-13-44(74)14-6-40)80-57(95)22-21-56(71(110)111)92-28-26-90(35-59(97)98)24-25-91(27-29-92)36-60(99)100)69(108)84-52(33-41-7-15-45(16-8-41)78-64(103)53-34-58(96)88-73(113)87-53)67(106)83-51(32-42-9-17-46(18-10-42)79-72(77)112)66(105)81-48(63(102)89-61)4-2-3-23-75;/h5-20,39,48-56,61,93-94H,2-4,21-38,75H2,1H3,(H2,76,101)(H,78,103)(H,80,95)(H,81,105)(H,82,107)(H,83,106)(H,84,108)(H,85,104)(H,86,109)(H,89,102)(H,97,98)(H,99,100)(H,110,111)(H3,77,79,112)(H2,87,88,96,113);/q;+3/p-3/t39-,48+,49-,50+,51-,52+,53+,54-,55+,56?,61+;/m1./s1/i;1-2
• InChIKey: LCHQKCSUBRDBKC-AMIDDMQRSA-K
• XLogP: -7.45
• TPSA: 614.90 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.16
LogP ≤ 5	-7.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)?

The IUPAC name of 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+) (CID 165411930) is 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+).

What is the SMILES notation for 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)?

The canonical SMILES for 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+) is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2ccc(NC(N)=O)cc2)NC(=O)[C@H](Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCC(C(=O)[O-])N2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc(O)cc2)C(N)=O)NC1=O.[68Ga+3].

What is the InChIKey of 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)?

The InChIKey is LCHQKCSUBRDBKC-AMIDDMQRSA-K. The full InChI is InChI=1S/C73H95ClN18O21S2.Ga/c1-39(93)61-70(109)86-55(68(107)82-49(62(76)101)30-43-11-19-47(94)20-12-43)38-115-114-37-54(85-65(104)50(31-40-5-13-44(74)14-6-40)80-57(95)22-21-56(71(110)111)92-28-26-90(35-59(97)98)24-25-91(27-29-92)36-60(99)100)69(108)84-52(33-41-7-15-45(16-8-41)78-64(103)53-34-58(96)88-73(113)87-53)67(106)83-51(32-42-9-17-46(18-10-42)79-72(77)112)66(105)81-48(63(102)89-61)4-2-3-23-75;/h5-20,39,48-56,61,93-94H,2-4,21-38,75H2,1H3,(H2,76,101)(H,78,103)(H,80,95)(H,81,105)(H,82,107)(H,83,106)(H,84,108)(H,85,104)(H,86,109)(H,89,102)(H,97,98)(H,99,100)(H,110,111)(H3,77,79,112)(H2,87,88,96,113);/q;+3/p-3/t39-,48+,49-,50+,51-,52+,53+,54-,55+,56?,61+;/m1./s1/i;1-2.

What are the key properties of 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+)?

5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+) has a molecular weight of 1725.16 g/mol, XLogP of -7.45, 31 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[[(4R,7S,10S,13R,16S,19S)-10-(4-aminobutyl)-4-[[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-[[4-(carbamoylamino)phenyl]methyl]-16-[[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]methyl]-7-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]amino]-2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]-5-oxopentanoate;gallium-68(3+) is sourced from PubChem (CID 165411930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).