(2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide

C53H65N11O7 — CID 138744349

About (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide

(2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide (PubChem CID 138744349) has the molecular formula C53H65N11O7 and a molecular weight of 968.17 g/mol. Its IUPAC name is (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide
• PubChem CID: 138744349
• Molecular Formula: C53H65N11O7
• Molecular Weight: 968.17 g/mol
• Exact Mass: 967.51
• IUPAC Name: (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide
• SMILES: C=CCN1CC#CCC(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
• InChI: InChI=1S/C53H65N11O7/c1-4-26-64-27-14-12-22-42(47(55)65)59-51(69)44(25-24-35-16-6-5-7-17-35)61-53(71)46(30-37-32-57-41-21-11-9-19-39(37)41)62-49(67)34(3)58-52(70)45(29-36-31-56-40-20-10-8-18-38(36)40)63-50(68)43(23-13-15-28-64)60-48(66)33(2)54/h4-11,16-21,31-34,42-46,56-57H,1,12,14,22-30,54H2,2-3H3,(H2,55,65)(H,58,70)(H,59,69)(H,60,66)(H,61,71)(H,62,67)(H,63,68)/t33-,34-,42-,43?,44+,45+,46-/m0/s1
• InChIKey: RZLBPTHHSWYRLK-DOHIELOOSA-N
• XLogP: 1.89
• TPSA: 278.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.17
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide?

The IUPAC name of (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide (CID 138744349) is (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide.

What is the SMILES notation for (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide?

The canonical SMILES for (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide is C=CCN1CC#CCC(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1.

What is the InChIKey of (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide?

The InChIKey is RZLBPTHHSWYRLK-DOHIELOOSA-N. The full InChI is InChI=1S/C53H65N11O7/c1-4-26-64-27-14-12-22-42(47(55)65)59-51(69)44(25-24-35-16-6-5-7-17-35)61-53(71)46(30-37-32-57-41-21-11-9-19-39(37)41)62-49(67)34(3)58-52(70)45(29-36-31-56-40-20-10-8-18-38(36)40)63-50(68)43(23-13-15-28-64)60-48(66)33(2)54/h4-11,16-21,31-34,42-46,56-57H,1,12,14,22-30,54H2,2-3H3,(H2,55,65)(H,58,70)(H,59,69)(H,60,66)(H,61,71)(H,62,67)(H,63,68)/t33-,34-,42-,43?,44+,45+,46-/m0/s1.

What are the key properties of (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide?

(2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide has a molecular weight of 968.17 g/mol, XLogP of 1.89, 12 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8S,11R,14S)-24-[[(2S)-2-aminopropanoyl]amino]-2,8-bis(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,25-pentaoxo-11-(2-phenylethyl)-19-prop-2-enyl-1,4,7,10,13,19-hexazacyclopentacos-21-yne-14-carboxamide is sourced from PubChem (CID 138744349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).