2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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

C74H113N27O22S6 — CID 73355075

About 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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 73355075) has the molecular formula C74H113N27O22S6 and a molecular weight of 1925.29 g/mol. Its IUPAC name is 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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: 73355075
• Molecular Formula: C74H113N27O22S6
• Molecular Weight: 1925.29 g/mol
• Exact Mass: 1923.69
• IUPAC Name: 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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](N)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(CCCCCCCC)CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C74H113N27O22S6/c1-2-3-4-5-6-9-18-101-25-56(106)87-43(19-36-23-85-40-13-8-7-12-38(36)40)62(113)99-52-32-126-124-29-39(75)59(110)97-51-31-128-129-34-54(71(122)96-50(58(77)109)30-125-127-33-53(100-64(115)45(21-55(76)105)91-69(51)120)70(121)94-48(27-103)67(118)95-49(28-104)72(101)123)98-61(112)42(15-11-17-84-74(80)81)88-66(117)47(26-102)93-63(114)44(20-37-24-82-35-86-37)90-65(116)46(22-57(107)108)92-60(111)41(89-68(52)119)14-10-16-83-73(78)79/h7-8,12-13,23-24,35,39,41-54,85,102-104H,2-6,9-11,14-22,25-34,75H2,1H3,(H2,76,105)(H2,77,109)(H,82,86)(H,87,106)(H,88,117)(H,89,119)(H,90,116)(H,91,120)(H,92,111)(H,93,114)(H,94,121)(H,95,118)(H,96,122)(H,97,110)(H,98,112)(H,99,113)(H,100,115)(H,107,108)(H4,78,79,83)(H4,80,81,84)/t39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: YXOOFEHNNHVJTJ-WQDRGZGQSA-N
• XLogP: -9.50
• TPSA: 806.17 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.29
LogP ≤ 5	-9.50
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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 73355075) is 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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](N)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(CCCCCCCC)CC(=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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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 YXOOFEHNNHVJTJ-WQDRGZGQSA-N. The full InChI is InChI=1S/C74H113N27O22S6/c1-2-3-4-5-6-9-18-101-25-56(106)87-43(19-36-23-85-40-13-8-7-12-38(36)40)62(113)99-52-32-126-124-29-39(75)59(110)97-51-31-128-129-34-54(71(122)96-50(58(77)109)30-125-127-33-53(100-64(115)45(21-55(76)105)91-69(51)120)70(121)94-48(27-103)67(118)95-49(28-104)72(101)123)98-61(112)42(15-11-17-84-74(80)81)88-66(117)47(26-102)93-63(114)44(20-37-24-82-35-86-37)90-65(116)46(22-57(107)108)92-60(111)41(89-68(52)119)14-10-16-83-73(78)79/h7-8,12-13,23-24,35,39,41-54,85,102-104H,2-6,9-11,14-22,25-34,75H2,1H3,(H2,76,105)(H2,77,109)(H,82,86)(H,87,106)(H,88,117)(H,89,119)(H,90,116)(H,91,120)(H,92,111)(H,93,114)(H,94,121)(H,95,118)(H,96,122)(H,97,110)(H,98,112)(H,99,113)(H,100,115)(H,107,108)(H4,78,79,83)(H4,80,81,84)/t39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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 1925.29 g/mol, XLogP of -9.50, 27 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,6R,9S,12S,15S,18S,21S,24R,27S,33S,36S,39R,42S,47R,56R)-47-amino-42-(2-amino-2-oxoethyl)-9,21-bis(3-carbamimidamidopropyl)-56-carbamoyl-12,33,36-tris(hydroxymethyl)-15-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-octyl-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 73355075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).