3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid

C65H91N17O23S6 — CID 167093238

About 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid

3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid (PubChem CID 167093238) has the molecular formula C65H91N17O23S6 and a molecular weight of 1670.94 g/mol. Its IUPAC name is 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid
• PubChem CID: 167093238
• Molecular Formula: C65H91N17O23S6
• Molecular Weight: 1670.94 g/mol
• Exact Mass: 1669.48
• IUPAC Name: 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid
• SMILES: C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)COCCOCCN)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2
• InChI: InChI=1S/C65H91N17O23S6/c1-31-54(92)77-46-30-111-110-27-43-59(97)73-37(13-14-51(89)90)55(93)75-39(21-34-7-11-36(85)12-8-34)56(94)78-45(29-109-106-25-41(71-49(87)23-69-64(102)52(32(2)83)81-62(46)100)57(95)74-38(53(68)91)20-33-5-9-35(84)10-6-33)61(99)80-44(28-108-107-26-42(58(96)79-43)72-50(88)24-105-19-18-104-17-15-66)60(98)76-40(22-48(67)86)65(103)82-16-3-4-47(82)63(101)70-31/h5-12,31-32,37-47,52,83-85H,3-4,13-30,66H2,1-2H3,(H2,67,86)(H2,68,91)(H,69,102)(H,70,101)(H,71,87)(H,72,88)(H,73,97)(H,74,95)(H,75,93)(H,76,98)(H,77,92)(H,78,94)(H,79,96)(H,80,99)(H,81,100)(H,89,90)/t31-,32+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
• InChIKey: SZHNWFKDCVHIFA-GFPLVEALSA-N
• XLogP: -7.39
• TPSA: 627.26 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1670.94
LogP ≤ 5	-7.39
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid (CID 167093238) is 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid is C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)COCCOCCN)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)CSSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC3=O)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid?

The InChIKey is SZHNWFKDCVHIFA-GFPLVEALSA-N. The full InChI is InChI=1S/C65H91N17O23S6/c1-31-54(92)77-46-30-111-110-27-43-59(97)73-37(13-14-51(89)90)55(93)75-39(21-34-7-11-36(85)12-8-34)56(94)78-45(29-109-106-25-41(71-49(87)23-69-64(102)52(32(2)83)81-62(46)100)57(95)74-38(53(68)91)20-33-5-9-35(84)10-6-33)61(99)80-44(28-108-107-26-42(58(96)79-43)72-50(88)24-105-19-18-104-17-15-66)60(98)76-40(22-48(67)86)65(103)82-16-3-4-47(82)63(101)70-31/h5-12,31-32,37-47,52,83-85H,3-4,13-30,66H2,1-2H3,(H2,67,86)(H2,68,91)(H,69,102)(H,70,101)(H,71,87)(H,72,88)(H,73,97)(H,74,95)(H,75,93)(H,76,98)(H,77,92)(H,78,94)(H,79,96)(H,80,99)(H,81,100)(H,89,90)/t31-,32+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1.

What are the key properties of 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid?

3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid has a molecular weight of 1670.94 g/mol, XLogP of -7.39, 21 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-38-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-44-[(1R)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-27-yl]propanoic acid is sourced from PubChem (CID 167093238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).