(1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid

C61H86N16O15S4 — CID 90671639

About (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid

(1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid (PubChem CID 90671639) has the molecular formula C61H86N16O15S4 and a molecular weight of 1411.72 g/mol. Its IUPAC name is (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid
• PubChem CID: 90671639
• Molecular Formula: C61H86N16O15S4
• Molecular Weight: 1411.72 g/mol
• Exact Mass: 1410.53
• IUPAC Name: (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid
• SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
• InChI: InChI=1S/C61H86N16O15S4/c1-4-6-13-37-58(88)75-18-9-15-45(75)56(86)73-44(61(91)92)30-96-95-28-42-53(83)70-40(26-78)51(81)69-39(22-34-25-63-31-65-34)59(89)77-20-11-17-47(77)60(90)76-19-10-16-46(76)55(85)72-43(29-94-93-27-41(52(82)71-42)66-48(79)23-62)54(84)74-49(32(3)5-2)57(87)68-38(50(80)67-37)21-33-24-64-36-14-8-7-12-35(33)36/h7-8,12,14,24-25,31-32,37-47,49,64,78H,4-6,9-11,13,15-23,26-30,62H2,1-3H3,(H,63,65)(H,66,79)(H,67,80)(H,68,87)(H,69,81)(H,70,83)(H,71,82)(H,72,85)(H,73,86)(H,74,84)(H,91,92)/t32-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,49+/m1/s1
• InChIKey: LDCXZRLHDCCXGG-DMKNWITNSA-N
• XLogP: -1.93
• TPSA: 450.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.72
LogP ≤ 5	-1.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid?

The IUPAC name of (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid (CID 90671639) is (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid.

What is the SMILES notation for (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid?

The canonical SMILES for (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid is CCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2.

What is the InChIKey of (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid?

The InChIKey is LDCXZRLHDCCXGG-DMKNWITNSA-N. The full InChI is InChI=1S/C61H86N16O15S4/c1-4-6-13-37-58(88)75-18-9-15-45(75)56(86)73-44(61(91)92)30-96-95-28-42-53(83)70-40(26-78)51(81)69-39(22-34-25-63-31-65-34)59(89)77-20-11-17-47(77)60(90)76-19-10-16-46(76)55(85)72-43(29-94-93-27-41(52(82)71-42)66-48(79)23-62)54(84)74-49(32(3)5-2)57(87)68-38(50(80)67-37)21-33-24-64-36-14-8-7-12-35(33)36/h7-8,12,14,24-25,31-32,37-47,49,64,78H,4-6,9-11,13,15-23,26-30,62H2,1-3H3,(H,63,65)(H,66,79)(H,67,80)(H,68,87)(H,69,81)(H,70,83)(H,71,82)(H,72,85)(H,73,86)(H,74,84)(H,91,92)/t32-,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,49+/m1/s1.

What are the key properties of (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid?

(1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid has a molecular weight of 1411.72 g/mol, XLogP of -1.93, 13 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6R,9S,15S,18S,21S,24R,27S,33S,39S,42S,47R)-47-[(2-aminoacetyl)amino]-21-[(2R)-butan-2-yl]-15-butyl-42-(hydroxymethyl)-39-(1H-imidazol-5-ylmethyl)-18-(1H-indol-3-ylmethyl)-8,14,17,20,23,26,32,38,41,44,46-undecaoxo-3,4,49,50-tetrathia-7,13,16,19,22,25,31,37,40,43,45-undecazapentacyclo[22.20.7.09,13.027,31.033,37]henpentacontane-6-carboxylic acid is sourced from PubChem (CID 90671639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).