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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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

C67H99N27O22S6 — CID 71740922

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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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 71740922) has the molecular formula C67H99N27O22S6 and a molecular weight of 1827.10 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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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: 71740922
• Molecular Formula: C67H99N27O22S6
• Molecular Weight: 1827.10 g/mol
• Exact Mass: 1825.58
• 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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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](Cc2c[nH]cn2)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(C)CC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C67H99N27O22S6/c1-94-18-49(99)80-36(12-29-16-78-33-7-3-2-6-31(29)33)55(106)92-45-25-119-117-22-32(68)52(103)90-44-24-121-122-27-47(64(115)89-43(51(70)102)23-118-120-26-46(93-57(108)38(14-48(69)98)84-62(44)113)63(114)87-41(20-96)60(111)88-42(21-97)65(94)116)91-54(105)35(9-5-11-77-67(73)74)81-59(110)40(19-95)86-56(107)37(13-30-17-75-28-79-30)83-58(109)39(15-50(100)101)85-53(104)34(82-61(45)112)8-4-10-76-66(71)72/h2-3,6-7,16-17,28,32,34-47,78,95-97H,4-5,8-15,18-27,68H2,1H3,(H2,69,98)(H2,70,102)(H,75,79)(H,80,99)(H,81,110)(H,82,112)(H,83,109)(H,84,113)(H,85,104)(H,86,107)(H,87,114)(H,88,111)(H,89,115)(H,90,103)(H,91,105)(H,92,106)(H,93,108)(H,100,101)(H4,71,72,76)(H4,73,74,77)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1
• InChIKey: UHNAQIZIYJGUBC-DUUGLLGNSA-N
• XLogP: -12.23
• TPSA: 806.17 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1827.10
LogP ≤ 5	-12.23
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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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 71740922) 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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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](Cc2c[nH]cn2)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(C)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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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 UHNAQIZIYJGUBC-DUUGLLGNSA-N. The full InChI is InChI=1S/C67H99N27O22S6/c1-94-18-49(99)80-36(12-29-16-78-33-7-3-2-6-31(29)33)55(106)92-45-25-119-117-22-32(68)52(103)90-44-24-121-122-27-47(64(115)89-43(51(70)102)23-118-120-26-46(93-57(108)38(14-48(69)98)84-62(44)113)63(114)87-41(20-96)60(111)88-42(21-97)65(94)116)91-54(105)35(9-5-11-77-67(73)74)81-59(110)40(19-95)86-56(107)37(13-30-17-75-28-79-30)83-58(109)39(15-50(100)101)85-53(104)34(82-61(45)112)8-4-10-76-66(71)72/h2-3,6-7,16-17,28,32,34-47,78,95-97H,4-5,8-15,18-27,68H2,1H3,(H2,69,98)(H2,70,102)(H,75,79)(H,80,99)(H,81,110)(H,82,112)(H,83,109)(H,84,113)(H,85,104)(H,86,107)(H,87,114)(H,88,111)(H,89,115)(H,90,103)(H,91,105)(H,92,106)(H,93,108)(H,100,101)(H4,71,72,76)(H4,73,74,77)/t32-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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 1827.10 g/mol, XLogP of -12.23, 20 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-4-ylmethyl)-27-(1H-indol-3-ylmethyl)-31-methyl-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 71740922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).