(2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide

C50H71N9O11S2 — CID 152932220

About (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 152932220) has the molecular formula C50H71N9O11S2 and a molecular weight of 1038.30 g/mol. Its IUPAC name is (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 152932220
• Molecular Formula: C50H71N9O11S2
• Molecular Weight: 1038.30 g/mol
• Exact Mass: 1037.47
• IUPAC Name: (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)CCCC[C@@H]1CC(=O)[C@@H]2CSSC[C@H](N)C(=O)NCCCC[C@H](CC(=O)[C@@H]3CCCN3C(=O)COC(=O)[C@H](CC3=CCc4ccccc43)NC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)CC(=O)N2
• InChI: InChI=1S/C50H71N9O11S2/c1-57(2)20-8-6-13-32-24-41(60)38-29-72-71-28-35(51)48(67)53-19-7-5-12-33(46(65)55-36(26-43(62)54-38)49(68)59-22-10-16-40(59)45(52)64)25-42(61)39-15-9-21-58(39)44(63)27-70-50(69)37(56-47(32)66)23-31-18-17-30-11-3-4-14-34(30)31/h3-4,11,14,18,32-33,35-40H,5-10,12-13,15-17,19-29,51H2,1-2H3,(H2,52,64)(H,53,67)(H,54,62)(H,55,65)(H,56,66)/t32-,33-,35+,36+,37+,38+,39+,40+/m1/s1
• InChIKey: ULEOPEUSDNTULZ-QNFIDEIVSA-N
• XLogP: 0.78
• TPSA: 289.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.30
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide (CID 152932220) is (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide is CN(C)CCCC[C@@H]1CC(=O)[C@@H]2CSSC[C@H](N)C(=O)NCCCC[C@H](CC(=O)[C@@H]3CCCN3C(=O)COC(=O)[C@H](CC3=CCc4ccccc43)NC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)CC(=O)N2.

What is the InChIKey of (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide?

The InChIKey is ULEOPEUSDNTULZ-QNFIDEIVSA-N. The full InChI is InChI=1S/C50H71N9O11S2/c1-57(2)20-8-6-13-32-24-41(60)38-29-72-71-28-35(51)48(67)53-19-7-5-12-33(46(65)55-36(26-43(62)54-38)49(68)59-22-10-16-40(59)45(52)64)25-42(61)39-15-9-21-58(39)44(63)27-70-50(69)37(56-47(32)66)23-31-18-17-30-11-3-4-14-34(30)31/h3-4,11,14,18,32-33,35-40H,5-10,12-13,15-17,19-29,51H2,1-2H3,(H2,52,64)(H,53,67)(H,54,62)(H,55,65)(H,56,66)/t32-,33-,35+,36+,37+,38+,39+,40+/m1/s1.

What are the key properties of (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide?

(2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 1038.30 g/mol, XLogP of 0.78, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1R,4S,13S,16R,19R,24R,33S)-24-amino-16-[4-(dimethylamino)butyl]-13-(3H-inden-1-ylmethyl)-3,9,12,15,18,25,31,35-octaoxo-11-oxa-21,22-dithia-8,14,26,32,36-pentazatricyclo[17.11.6.04,8]hexatriacontane-33-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 152932220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).