2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid

C74H89N17O17 — CID 155557294

About 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid

2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid (PubChem CID 155557294) has the molecular formula C74H89N17O17 and a molecular weight of 1488.63 g/mol. Its IUPAC name is 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid
• PubChem CID: 155557294
• Molecular Formula: C74H89N17O17
• Molecular Weight: 1488.63 g/mol
• Exact Mass: 1487.66
• IUPAC Name: 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid
• SMILES: CC(=O)NC1C/C=C\CC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C74H89N17O17/c1-38(2)62-73(107)83-53(22-14-13-21-52(82-41(5)93)66(100)81-39(3)64(98)84-59(32-61(96)97)70(104)87-57(71(105)90-62)30-45-34-78-51-20-12-10-18-49(45)51)67(101)85-55(28-43-23-25-47(94)26-24-43)68(102)86-56(29-44-33-77-50-19-11-9-17-48(44)50)69(103)88-58(31-46-35-76-37-80-46)72(106)91-63(40(4)92)74(108)89-54(65(99)79-36-60(75)95)27-42-15-7-6-8-16-42/h6-20,23-26,33-35,37-40,52-59,62-63,77-78,92,94H,21-22,27-32,36H2,1-5H3,(H2,75,95)(H,76,80)(H,79,99)(H,81,100)(H,82,93)(H,83,107)(H,84,98)(H,85,101)(H,86,102)(H,87,104)(H,88,103)(H,89,108)(H,90,105)(H,91,106)(H,96,97)/b14-13-/t39-,40+,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1
• InChIKey: ADSSSSKRTKVDJC-OAPGUOPESA-N
• XLogP: -1.57
• TPSA: 530.31 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.63
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid?

The IUPAC name of 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid (CID 155557294) is 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid?

The canonical SMILES for 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid is CC(=O)NC1C/C=C\CC(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(N)=O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid?

The InChIKey is ADSSSSKRTKVDJC-OAPGUOPESA-N. The full InChI is InChI=1S/C74H89N17O17/c1-38(2)62-73(107)83-53(22-14-13-21-52(82-41(5)93)66(100)81-39(3)64(98)84-59(32-61(96)97)70(104)87-57(71(105)90-62)30-45-34-78-51-20-12-10-18-49(45)51)67(101)85-55(28-43-23-25-47(94)26-24-43)68(102)86-56(29-44-33-77-50-19-11-9-17-48(44)50)69(103)88-58(31-46-35-76-37-80-46)72(106)91-63(40(4)92)74(108)89-54(65(99)79-36-60(75)95)27-42-15-7-6-8-16-42/h6-20,23-26,33-35,37-40,52-59,62-63,77-78,92,94H,21-22,27-32,36H2,1-5H3,(H2,75,95)(H,76,80)(H,79,99)(H,81,100)(H,82,93)(H,83,107)(H,84,98)(H,85,101)(H,86,102)(H,87,104)(H,88,103)(H,89,108)(H,90,105)(H,91,106)(H,96,97)/b14-13-/t39-,40+,52?,53?,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1.

What are the key properties of 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid?

2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid has a molecular weight of 1488.63 g/mol, XLogP of -1.57, 28 rotatable bonds, 19 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S,8S,11S,16Z)-19-acetamido-14-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-8-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,20-pentaoxo-11-propan-2-yl-1,4,7,10,13-pentazacycloicos-16-en-5-yl]acetic acid is sourced from PubChem (CID 155557294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).