(5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide

C49H59N13O7 — CID 138744354

About (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide

(5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide (PubChem CID 138744354) has the molecular formula C49H59N13O7 and a molecular weight of 942.09 g/mol. Its IUPAC name is (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide
• PubChem CID: 138744354
• Molecular Formula: C49H59N13O7
• Molecular Weight: 942.09 g/mol
• Exact Mass: 941.47
• IUPAC Name: (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide
• SMILES: C=CCN1C#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)NN(Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1
• InChI: InChI=1S/C49H59N13O7/c1-4-22-60-23-13-12-21-40(43(51)63)55-47(67)41(26-33-15-6-5-7-16-33)56-49(69)62(30-35-29-53-39-20-11-9-18-37(35)39)59-45(65)32(3)54-46(66)42(27-34-28-52-38-19-10-8-17-36(34)38)57-48(68)61(25-14-24-60)58-44(64)31(2)50/h4-11,15-20,28-29,31-32,40-42,52-53H,1,12-13,21-23,25-27,30,50H2,2-3H3,(H2,51,63)(H,54,66)(H,55,67)(H,56,69)(H,57,68)(H,58,64)(H,59,65)/t31-,32-,40-,41+,42+/m0/s1
• InChIKey: OFUMMLDLURNJCW-KODCHHLISA-N
• XLogP: 1.91
• TPSA: 285.01 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.09
LogP ≤ 5	1.91
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 (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide?

The IUPAC name of (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide (CID 138744354) is (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide.

What is the SMILES notation for (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide?

The canonical SMILES for (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide is C=CCN1C#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)NN(Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCCC1.

What is the InChIKey of (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide?

The InChIKey is OFUMMLDLURNJCW-KODCHHLISA-N. The full InChI is InChI=1S/C49H59N13O7/c1-4-22-60-23-13-12-21-40(43(51)63)55-47(67)41(26-33-15-6-5-7-16-33)56-49(69)62(30-35-29-53-39-20-11-9-18-37(35)39)59-45(65)32(3)54-46(66)42(27-34-28-52-38-19-10-8-17-36(34)38)57-48(68)61(25-14-24-60)58-44(64)31(2)50/h4-11,15-20,28-29,31-32,40-42,52-53H,1,12-13,21-23,25-27,30,50H2,2-3H3,(H2,51,63)(H,54,66)(H,55,67)(H,56,69)(H,57,68)(H,58,64)(H,59,65)/t31-,32-,40-,41+,42+/m0/s1.

What are the key properties of (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide?

(5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide has a molecular weight of 942.09 g/mol, XLogP of 1.91, 11 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,20R,23S)-17-[[(2S)-2-aminopropanoyl]amino]-5-benzyl-2,20-bis(1H-indol-3-ylmethyl)-23-methyl-3,6,18,21,24-pentaoxo-13-prop-2-enyl-1,2,4,7,13,17,19,22-octazacyclotetracos-14-yne-8-carboxamide is sourced from PubChem (CID 138744354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).