(3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid

C73H85N21O17 — CID 73349983

About (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid

(3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid (PubChem CID 73349983) has the molecular formula C73H85N21O17 and a molecular weight of 1528.61 g/mol. Its IUPAC name is (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid
• PubChem CID: 73349983
• Molecular Formula: C73H85N21O17
• Molecular Weight: 1528.61 g/mol
• Exact Mass: 1527.64
• IUPAC Name: (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C73H85N21O17/c1-37-62(100)84-52(27-39-13-6-3-7-14-39)68(106)90-61(71(109)94-91-50(60(99)72(110)111)25-40-18-21-44(95)22-19-40)89-59(98)33-57(93-92-56-28-41-20-23-45(96)31-49(41)83-69(56)107)70(108)87-54(30-43-35-77-36-80-43)67(105)85-51(26-38-11-4-2-5-12-38)65(103)82-48(17-10-24-78-73(75)76)63(101)86-53(29-42-34-79-47-16-9-8-15-46(42)47)66(104)88-55(32-58(74)97)64(102)81-37/h2-9,11-16,18-23,31,34-37,48,50-57,61,79,91-93,95-96H,10,17,24-30,32-33H2,1H3,(H2,74,97)(H,77,80)(H,81,102)(H,82,103)(H,83,107)(H,84,100)(H,85,105)(H,86,101)(H,87,108)(H,88,104)(H,89,98)(H,90,106)(H,94,109)(H,110,111)(H4,75,76,78)/t37-,48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
• InChIKey: IURJLDFCJBKSNA-HHKYUDBSSA-N
• XLogP: -4.21
• TPSA: 602.98 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.61
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid?

The IUPAC name of (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid (CID 73349983) is (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid?

The canonical SMILES for (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NN[C@H]2Cc3ccc(O)cc3NC2=O)CC(=O)N[C@H](C(=O)NN[C@@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid?

The InChIKey is IURJLDFCJBKSNA-HHKYUDBSSA-N. The full InChI is InChI=1S/C73H85N21O17/c1-37-62(100)84-52(27-39-13-6-3-7-14-39)68(106)90-61(71(109)94-91-50(60(99)72(110)111)25-40-18-21-44(95)22-19-40)89-59(98)33-57(93-92-56-28-41-20-23-45(96)31-49(41)83-69(56)107)70(108)87-54(30-43-35-77-36-80-43)67(105)85-51(26-38-11-4-2-5-12-38)65(103)82-48(17-10-24-78-73(75)76)63(101)86-53(29-42-34-79-47-16-9-8-15-46(42)47)66(104)88-55(32-58(74)97)64(102)81-37/h2-9,11-16,18-23,31,34-37,48,50-57,61,79,91-93,95-96H,10,17,24-30,32-33H2,1H3,(H2,74,97)(H,77,80)(H,81,102)(H,82,103)(H,83,107)(H,84,100)(H,85,105)(H,86,101)(H,87,108)(H,88,104)(H,89,98)(H,90,106)(H,94,109)(H,110,111)(H4,75,76,78)/t37-,48-,50-,51-,52-,53-,54-,55-,56-,57-,61-/m0/s1.

What are the key properties of (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid?

(3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid has a molecular weight of 1528.61 g/mol, XLogP of -4.21, 24 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[(2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(2-amino-2-oxoethyl)-5,20-dibenzyl-17-[3-(diaminomethylideneamino)propyl]-26-[2-[(3S)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl]hydrazinyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-8-methyl-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carbonyl]hydrazinyl]-4-(4-hydroxyphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 73349983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).