(3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid

C72H86N18O16 — CID 73356087

About (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid

(3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid (PubChem CID 73356087) has the molecular formula C72H86N18O16 and a molecular weight of 1459.59 g/mol. Its IUPAC name is (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid
• PubChem CID: 73356087
• Molecular Formula: C72H86N18O16
• Molecular Weight: 1459.59 g/mol
• Exact Mass: 1458.65
• IUPAC Name: (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid
• SMILES: C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C72H86N18O16/c1-39-61(96)83-52(30-41-14-7-4-8-15-41)67(102)88-72(2,70(105)106)90(56(60(75)95)31-43-21-25-48(92)26-22-43)59(94)35-55(84-62(97)49(73)28-42-19-23-47(91)24-20-42)66(101)86-53(33-46-36-78-38-80-46)65(100)85-51(29-40-12-5-3-6-13-40)64(99)82-50(18-11-27-79-71(76)77)69(104)89-37-45-17-10-9-16-44(45)32-57(89)68(103)87-54(34-58(74)93)63(98)81-39/h3-10,12-17,19-26,36,38-39,49-57,91-92H,11,18,27-35,37,73H2,1-2H3,(H2,74,93)(H2,75,95)(H,78,80)(H,81,98)(H,82,99)(H,83,96)(H,84,97)(H,85,100)(H,86,101)(H,87,103)(H,88,102)(H,105,106)(H4,76,77,79)/t39-,49-,50-,51+,52-,53-,54-,55-,56-,57-,72-/m0/s1
• InChIKey: XLEDYEJZOMFGJB-AOEQFBKDSA-N
• XLogP: -3.04
• TPSA: 556.46 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1459.59
LogP ≤ 5	-3.04
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid?

The IUPAC name of (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid (CID 73356087) is (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid.

What is the SMILES notation for (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid?

The canonical SMILES for (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid is C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N([C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@](C)(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid?

The InChIKey is XLEDYEJZOMFGJB-AOEQFBKDSA-N. The full InChI is InChI=1S/C72H86N18O16/c1-39-61(96)83-52(30-41-14-7-4-8-15-41)67(102)88-72(2,70(105)106)90(56(60(75)95)31-43-21-25-48(92)26-22-43)59(94)35-55(84-62(97)49(73)28-42-19-23-47(91)24-20-42)66(101)86-53(33-46-36-78-38-80-46)65(100)85-51(29-40-12-5-3-6-13-40)64(99)82-50(18-11-27-79-71(76)77)69(104)89-37-45-17-10-9-16-44(45)32-57(89)68(103)87-54(34-58(74)93)63(98)81-39/h3-10,12-17,19-26,36,38-39,49-57,91-92H,11,18,27-35,37,73H2,1-2H3,(H2,74,93)(H2,75,95)(H,78,80)(H,81,98)(H,82,99)(H,83,96)(H,84,97)(H,85,100)(H,86,101)(H,87,103)(H,88,102)(H,105,106)(H4,76,77,79)/t39-,49-,50-,51+,52-,53-,54-,55-,56-,57-,72-/m0/s1.

What are the key properties of (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid?

(3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid has a molecular weight of 1459.59 g/mol, XLogP of -3.04, 21 rotatable bonds, 17 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12S,16S,19S,22S,25S,28S)-15-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-12-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-25-(2-amino-2-oxoethyl)-6,19-dibenzyl-3-[3-(diaminomethylideneamino)propyl]-9-(1H-imidazol-4-ylmethyl)-16,22-dimethyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,15,17,20,23,26-nonazatricyclo[26.8.0.030,35]hexatriaconta-30,32,34-triene-16-carboxylic acid is sourced from PubChem (CID 73356087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).