2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid

C84H120N26O23S4 — CID 52946795

About 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid

2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid (PubChem CID 52946795) has the molecular formula C84H120N26O23S4 and a molecular weight of 1990.31 g/mol. Its IUPAC name is 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid
• PubChem CID: 52946795
• Molecular Formula: C84H120N26O23S4
• Molecular Weight: 1990.31 g/mol
• Exact Mass: 1988.79
• IUPAC Name: 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid
• SMILES: [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSC3
• InChI: InChI=1S/C84H120N26O23S4/c1-42(85)68(119)108-61-40-136-37-45-23-44-24-46(25-45)38-137-41-62(109-76(127)55(28-64(86)114)102-72(123)50(15-8-19-92-83(88)89)98-74(125)53(26-43-11-4-3-5-12-43)101-71(122)51(16-9-20-93-84(90)91)99-78(129)58(34-112)107-77(128)56(29-67(117)118)103-80(61)131)82(133)110-21-10-17-63(110)81(132)104-54(27-47-30-94-49-14-7-6-13-48(47)49)75(126)106-59(35-113)79(130)100-52(18-22-134-2)73(124)105-57(33-111)69(120)96-32-66(116)97-60(39-135-36-44)70(121)95-31-65(87)115/h3-7,11-14,23-25,30,42,50-63,94,111-113H,8-10,15-22,26-29,31-41,85H2,1-2H3,(H2,86,114)(H2,87,115)(H,95,121)(H,96,120)(H,97,116)(H,98,125)(H,99,129)(H,100,130)(H,101,122)(H,102,123)(H,103,131)(H,104,132)(H,105,124)(H,106,126)(H,107,128)(H,108,119)(H,109,127)(H,117,118)(H4,88,89,92)(H4,90,91,93)/t42-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
• InChIKey: KNJXXDLWQHWAJJ-BPIRHOJOSA-N
• XLogP: -9.65
• TPSA: 806.59 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1990.31
LogP ≤ 5	-9.65
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid?

The IUPAC name of 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid (CID 52946795) is 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid.

What is the SMILES notation for 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid?

The canonical SMILES for 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid is [H]/N=C(/N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)N)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)NCC(N)=O)CSC3.

What is the InChIKey of 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid?

The InChIKey is KNJXXDLWQHWAJJ-BPIRHOJOSA-N. The full InChI is InChI=1S/C84H120N26O23S4/c1-42(85)68(119)108-61-40-136-37-45-23-44-24-46(25-45)38-137-41-62(109-76(127)55(28-64(86)114)102-72(123)50(15-8-19-92-83(88)89)98-74(125)53(26-43-11-4-3-5-12-43)101-71(122)51(16-9-20-93-84(90)91)99-78(129)58(34-112)107-77(128)56(29-67(117)118)103-80(61)131)82(133)110-21-10-17-63(110)81(132)104-54(27-47-30-94-49-14-7-6-13-48(47)49)75(126)106-59(35-113)79(130)100-52(18-22-134-2)73(124)105-57(33-111)69(120)96-32-66(116)97-60(39-135-36-44)70(121)95-31-65(87)115/h3-7,11-14,23-25,30,42,50-63,94,111-113H,8-10,15-22,26-29,31-41,85H2,1-2H3,(H2,86,114)(H2,87,115)(H,95,121)(H,96,120)(H,97,116)(H,98,125)(H,99,129)(H,100,130)(H,101,122)(H,102,123)(H,103,131)(H,104,132)(H,105,124)(H,106,126)(H,107,128)(H,108,119)(H,109,127)(H,117,118)(H4,88,89,92)(H4,90,91,93)/t42-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1.

What are the key properties of 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid?

2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid has a molecular weight of 1990.31 g/mol, XLogP of -9.65, 27 rotatable bonds, 29 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,7S,10S,13S,16S,19S,25R,37R,40S,43S,46S,49S,52S,55S)-55-(2-amino-2-oxoethyl)-25-[(2-amino-2-oxoethyl)carbamoyl]-37-[[(2S)-2-aminopropanoyl]amino]-49-benzyl-46,52-bis(3-carbamimidamidopropyl)-13,19,43-tris(hydroxymethyl)-10-(1H-indol-3-ylmethyl)-16-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,38,41,44,47,50,53,56-tetradecaoxo-27,35,59-trithia-3,9,12,15,18,21,24,39,42,45,48,51,54,57-tetradecazatetracyclo[29.26.3.129,33.03,7]henhexaconta-29,31,33(61)-trien-40-yl]acetic acid is sourced from PubChem (CID 52946795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).