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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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

C81H123N33O25S6 — CID 44560053

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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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 44560053) has the molecular formula C81H123N33O25S6 and a molecular weight of 2151.48 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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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: 44560053
• Molecular Formula: C81H123N33O25S6
• Molecular Weight: 2151.48 g/mol
• Exact Mass: 2149.77
• 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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CC(N)=O)C(=O)N3)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O
• InChI: InChI=1S/C81H123N33O25S6/c82-16-4-3-10-40-62(123)102-45(20-36-24-95-39-9-2-1-8-38(36)39)67(128)112-53-30-142-145-34-57(111-64(125)42(12-6-18-93-80(87)88)98-66(127)44-14-15-59(119)97-44)78(139)114-54-31-143-144-33-56(77(138)109-52(61(84)122)29-140-141-32-55(113-69(130)47(22-58(83)118)104-75(54)136)76(137)108-51(28-117)73(134)107-50(27-116)72(133)99-40)110-65(126)43(13-7-19-94-81(89)90)100-71(132)49(26-115)106-68(129)46(21-37-25-91-35-96-37)103-70(131)48(23-60(120)121)105-63(124)41(101-74(53)135)11-5-17-92-79(85)86/h1-2,8-9,24-25,35,40-57,95,115-117H,3-7,10-23,26-34,82H2,(H2,83,118)(H2,84,122)(H,91,96)(H,97,119)(H,98,127)(H,99,133)(H,100,132)(H,101,135)(H,102,123)(H,103,131)(H,104,136)(H,105,124)(H,106,129)(H,107,134)(H,108,137)(H,109,138)(H,110,126)(H,111,125)(H,112,128)(H,113,130)(H,114,139)(H,120,121)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t40-,41-,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
• InChIKey: BDKVNCLFYNBTCE-RQJANPMLSA-N
• XLogP: -13.89
• TPSA: 964.16 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2151.48
LogP ≤ 5	-13.89
H-Bond Donors ≤ 5	36
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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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 44560053) 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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H]3CSSC[C@@H](C(N)=O)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@H](CC(N)=O)C(=O)N3)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O.

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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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 BDKVNCLFYNBTCE-RQJANPMLSA-N. The full InChI is InChI=1S/C81H123N33O25S6/c82-16-4-3-10-40-62(123)102-45(20-36-24-95-39-9-2-1-8-38(36)39)67(128)112-53-30-142-145-34-57(111-64(125)42(12-6-18-93-80(87)88)98-66(127)44-14-15-59(119)97-44)78(139)114-54-31-143-144-33-56(77(138)109-52(61(84)122)29-140-141-32-55(113-69(130)47(22-58(83)118)104-75(54)136)76(137)108-51(28-117)73(134)107-50(27-116)72(133)99-40)110-65(126)43(13-7-19-94-81(89)90)100-71(132)49(26-115)106-68(129)46(21-37-25-91-35-96-37)103-70(131)48(23-60(120)121)105-63(124)41(101-74(53)135)11-5-17-92-79(85)86/h1-2,8-9,24-25,35,40-57,95,115-117H,3-7,10-23,26-34,82H2,(H2,83,118)(H2,84,122)(H,91,96)(H,97,119)(H,98,127)(H,99,133)(H,100,132)(H,101,135)(H,102,123)(H,103,131)(H,104,136)(H,105,124)(H,106,129)(H,107,134)(H,108,137)(H,109,138)(H,110,126)(H,111,125)(H,112,128)(H,113,130)(H,114,139)(H,120,121)(H4,85,86,92)(H4,87,88,93)(H4,89,90,94)/t40-,41-,42-,43-,44-,45-,46-,47+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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 2151.48 g/mol, XLogP of -13.89, 32 rotatable bonds, 36 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)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]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 44560053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).