2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid

C79H117N31O26S6 — CID 44560052

About 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid

2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid (PubChem CID 44560052) has the molecular formula C79H117N31O26S6 and a molecular weight of 2109.40 g/mol. Its IUPAC name is 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid
• PubChem CID: 44560052
• Molecular Formula: C79H117N31O26S6
• Molecular Weight: 2109.40 g/mol
• Exact Mass: 2107.71
• IUPAC Name: 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C79H117N31O26S6/c80-14-4-3-9-38-61(120)97-42(17-34-22-91-37-8-2-1-7-36(34)37)65(124)107-51-28-139-142-32-55(109-67(126)44(19-56(81)114)99-64(123)41-12-13-58(116)93-41)77(136)110-52-29-140-141-31-54(76(135)105-50(60(83)119)27-137-138-30-53(108-68(127)45(20-57(82)115)100-74(52)133)75(134)104-49(26-113)72(131)103-48(25-112)71(130)94-38)106-63(122)40(11-6-16-90-79(86)87)95-70(129)47(24-111)102-66(125)43(18-35-23-88-33-92-35)98-69(128)46(21-59(117)118)101-62(121)39(96-73(51)132)10-5-15-89-78(84)85/h1-2,7-8,22-23,33,38-55,91,111-113H,3-6,9-21,24-32,80H2,(H2,81,114)(H2,82,115)(H2,83,119)(H,88,92)(H,93,116)(H,94,130)(H,95,129)(H,96,132)(H,97,120)(H,98,128)(H,99,123)(H,100,133)(H,101,121)(H,102,125)(H,103,131)(H,104,134)(H,105,135)(H,106,122)(H,107,124)(H,108,127)(H,109,126)(H,110,136)(H,117,118)(H4,84,85,89)(H4,86,87,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: ZZZNHYZYRLIYMB-JPPSNFOMSA-N
• XLogP: -14.28
• TPSA: 945.35 Ų
• H-Bond Donors: 34
• H-Bond Acceptors: 35
• Rotatable Bonds: 30
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.40
LogP ≤ 5	-14.28
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid?

The IUPAC name of 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid (CID 44560052) is 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid.

What is the SMILES notation for 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid?

The canonical SMILES for 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid?

The InChIKey is ZZZNHYZYRLIYMB-JPPSNFOMSA-N. The full InChI is InChI=1S/C79H117N31O26S6/c80-14-4-3-9-38-61(120)97-42(17-34-22-91-37-8-2-1-7-36(34)37)65(124)107-51-28-139-142-32-55(109-67(126)44(19-56(81)114)99-64(123)41-12-13-58(116)93-41)77(136)110-52-29-140-141-31-54(76(135)105-50(60(83)119)27-137-138-30-53(108-68(127)45(20-57(82)115)100-74(52)133)75(134)104-49(26-113)72(131)103-48(25-112)71(130)94-38)106-63(122)40(11-6-16-90-79(86)87)95-70(129)47(24-111)102-66(125)43(18-35-23-88-33-92-35)98-69(128)46(21-59(117)118)101-62(121)39(96-73(51)132)10-5-15-89-78(84)85/h1-2,7-8,22-23,33,38-55,91,111-113H,3-6,9-21,24-32,80H2,(H2,81,114)(H2,82,115)(H2,83,119)(H,88,92)(H,93,116)(H,94,130)(H,95,129)(H,96,132)(H,97,120)(H,98,128)(H,99,123)(H,100,133)(H,101,121)(H,102,125)(H,103,131)(H,104,134)(H,105,135)(H,106,122)(H,107,124)(H,108,127)(H,109,126)(H,110,136)(H,117,118)(H4,84,85,89)(H4,86,87,90)/t38-,39-,40-,41-,42-,43-,44-,45+,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid?

2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid has a molecular weight of 2109.40 g/mol, XLogP of -14.28, 30 rotatable bonds, 34 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,30S,33S,36S,39R,42R,47R,56R)-30-(4-aminobutyl)-42-(2-amino-2-oxoethyl)-47-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-8,11,14,17,20,23,26,29,32,35,38,41,44,46,58-pentadecaoxo-3,4,49,50,53,54-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,43,45,57-pentadecazatricyclo[22.20.7.76,39]octapentacontan-18-yl]acetic acid is sourced from PubChem (CID 44560052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).