(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid

C77H89N19O16 — CID 73350035

IUPAC(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid
SMILESC[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](Cc2cccc3ccccc23)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
InChIInChI=1S/C77H89N19O16/c1-41-66(102)89-56(31-42-12-4-3-5-13-42)74(110)95-77(2,75(111)112)96(62(65(80)101)32-44-23-27-50(98)28-24-44)64(100)37-61(90-67(103)53(78)30-43-21-25-49(97)26-22-43)73(109)93-59(35-48-39-83-40-86-48)72(108)92-57(33-46-16-10-15-45-14-6-7-17-51(45)46)70(106)88-55(20-11-29-84-76(81)82)68(104)91-58(34-47-38-85-54-19-9-8-18-52(47)54)71(107)94-60(36-63(79)99)69(105)87-41/h3-10,12-19,21-28,38-41,53,55-62,85,97-98H,11,20,29-37,78H2,1-2H3,(H2,79,99)(H2,80,101)(H,83,86)(H,87,105)(H,88,106)(H,89,102)(H,90,103)(H,91,104)(H,92,108)(H,93,109)(H,94,107)(H,95,110)(H,111,112)(H4,81,82,84)/t41-,53-,55-,56-,57+,58-,59-,60-,61-,62-,77-/m0/s1
InChIKeyVFEXJLVWDIPOPO-GEGANOCCSA-N
MW1536.68 g/mol
LogP-1.63
Rot. Bonds23

About (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid

(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid (PubChem CID 73350035) has the molecular formula C77H89N19O16 and a molecular weight of 1536.68 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid
PubChem CID73350035
Molecular FormulaC77H89N19O16
Molecular Weight1536.68 g/mol
Exact Mass1535.67
IUPAC Name(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid
SMILESC[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](Cc2cccc3ccccc23)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
InChIInChI=1S/C77H89N19O16/c1-41-66(102)89-56(31-42-12-4-3-5-13-42)74(110)95-77(2,75(111)112)96(62(65(80)101)32-44-23-27-50(98)28-24-44)64(100)37-61(90-67(103)53(78)30-43-21-25-49(97)26-22-43)73(109)93-59(35-48-39-83-40-86-48)72(108)92-57(33-46-16-10-15-45-14-6-7-17-51(45)46)70(106)88-55(20-11-29-84-76(81)82)68(104)91-58(34-47-38-85-54-19-9-8-18-52(47)54)71(107)94-60(36-63(79)99)69(105)87-41/h3-10,12-19,21-28,38-41,53,55-62,85,97-98H,11,20,29-37,78H2,1-2H3,(H2,79,99)(H2,80,101)(H,83,86)(H,87,105)(H,88,106)(H,89,102)(H,90,103)(H,91,104)(H,92,108)(H,93,109)(H,94,107)(H,95,110)(H,111,112)(H4,81,82,84)/t41-,53-,55-,56-,57+,58-,59-,60-,61-,62-,77-/m0/s1
InChIKeyVFEXJLVWDIPOPO-GEGANOCCSA-N
XLogP-1.63
TPSA581.04 Ų
H-Bond Donors19
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001536.68
LogP ≤ 5-1.63
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1018

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'}

Analyze (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid?
The IUPAC name of (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid (CID 73350035) is (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid.
What is the SMILES notation for (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid?
The canonical SMILES for (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic 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](Cc2cccc3ccccc23)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 (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid?
The InChIKey is VFEXJLVWDIPOPO-GEGANOCCSA-N. The full InChI is InChI=1S/C77H89N19O16/c1-41-66(102)89-56(31-42-12-4-3-5-13-42)74(110)95-77(2,75(111)112)96(62(65(80)101)32-44-23-27-50(98)28-24-44)64(100)37-61(90-67(103)53(78)30-43-21-25-49(97)26-22-43)73(109)93-59(35-48-39-83-40-86-48)72(108)92-57(33-46-16-10-15-45-14-6-7-17-51(45)46)70(106)88-55(20-11-29-84-76(81)82)68(104)91-58(34-47-38-85-54-19-9-8-18-52(47)54)71(107)94-60(36-63(79)99)69(105)87-41/h3-10,12-19,21-28,38-41,53,55-62,85,97-98H,11,20,29-37,78H2,1-2H3,(H2,79,99)(H2,80,101)(H,83,86)(H,87,105)(H,88,106)(H,89,102)(H,90,103)(H,91,104)(H,92,108)(H,93,109)(H,94,107)(H,95,110)(H,111,112)(H4,81,82,84)/t41-,53-,55-,56-,57+,58-,59-,60-,61-,62-,77-/m0/s1.
What are the key properties of (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid?
(2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid has a molecular weight of 1536.68 g/mol, XLogP of -1.63, 23 rotatable bonds, 19 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11S,14S,17S,20R,23S,26S)-1-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-26-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-11-(2-amino-2-oxoethyl)-5-benzyl-17-[3-(diaminomethylideneamino)propyl]-23-(1H-imidazol-4-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,8-dimethyl-20-(naphthalen-1-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-1,3,6,9,12,15,18,21,24-nonazacyclooctacosane-2-carboxylic acid is sourced from PubChem (CID 73350035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).