3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid

C107H146N20O30S3 — CID 159545884

About 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid

3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid (PubChem CID 159545884) has the molecular formula C107H146N20O30S3 and a molecular weight of 2288.66 g/mol. Its IUPAC name is 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid
• PubChem CID: 159545884
• Molecular Formula: C107H146N20O30S3
• Molecular Weight: 2288.66 g/mol
• Exact Mass: 2286.97
• IUPAC Name: 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid
• SMILES: C[C@H](NC(=O)CN(C)C(=O)CCN)C(=O)C[C@@H]1CSCC(=O)N2CCC(CC2)N2C3CCN(CC3)C(=O)CSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CSCC(=O)N3CCC2CC3)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc3ccccc23)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C107H146N20O30S3/c1-58(111-85(133)51-123(7)86(134)28-35-108)81(129)47-67-53-159-56-88(136)125-38-31-69(32-39-125)127-68-29-36-124(37-30-68)87(135)55-158-52-66(95(110)146)46-83(131)94(107(4,5)6)122-105(156)79(50-93(144)145)120-102(153)76(43-62-20-22-71(128)23-21-62)117-101(152)75(42-61-14-9-8-10-15-61)118-104(155)78(49-92(142)143)119-100(151)74(25-27-91(140)141)115-106(157)80(54-160-57-89(137)126-40-33-70(127)34-41-126)121-97(148)60(3)112-98(149)65(44-64-18-13-17-63-16-11-12-19-72(63)64)45-82(130)73(24-26-90(138)139)114-103(154)77(48-84(109)132)116-96(147)59(2)113-99(67)150/h8-23,58-60,65-70,73-80,94,128H,24-57,108H2,1-7H3,(H2,109,132)(H2,110,146)(H,111,133)(H,112,149)(H,113,150)(H,114,154)(H,115,157)(H,116,147)(H,117,152)(H,118,155)(H,119,151)(H,120,153)(H,121,148)(H,122,156)(H,138,139)(H,140,141)(H,142,143)(H,144,145)/t58-,59-,60+,65+,66-,67+,73+,74+,75-,76-,77+,78-,79-,80+,94+/m0/s1
• InChIKey: MEUGSPVKRDMUFI-DACGDSMFSA-N
• XLogP: -2.43
• TPSA: 766.52 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2288.66
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid?

The IUPAC name of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid (CID 159545884) is 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid.

What is the SMILES notation for 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid?

The canonical SMILES for 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid is C[C@H](NC(=O)CN(C)C(=O)CCN)C(=O)C[C@@H]1CSCC(=O)N2CCC(CC2)N2C3CCN(CC3)C(=O)CSC[C@@H](C(N)=O)CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CSCC(=O)N3CCC2CC3)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc3ccccc23)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid?

The InChIKey is MEUGSPVKRDMUFI-DACGDSMFSA-N. The full InChI is InChI=1S/C107H146N20O30S3/c1-58(111-85(133)51-123(7)86(134)28-35-108)81(129)47-67-53-159-56-88(136)125-38-31-69(32-39-125)127-68-29-36-124(37-30-68)87(135)55-158-52-66(95(110)146)46-83(131)94(107(4,5)6)122-105(156)79(50-93(144)145)120-102(153)76(43-62-20-22-71(128)23-21-62)117-101(152)75(42-61-14-9-8-10-15-61)118-104(155)78(49-92(142)143)119-100(151)74(25-27-91(140)141)115-106(157)80(54-160-57-89(137)126-40-33-70(127)34-41-126)121-97(148)60(3)112-98(149)65(44-64-18-13-17-63-16-11-12-19-72(63)64)45-82(130)73(24-26-90(138)139)114-103(154)77(48-84(109)132)116-96(147)59(2)113-99(67)150/h8-23,58-60,65-70,73-80,94,128H,24-57,108H2,1-7H3,(H2,109,132)(H2,110,146)(H,111,133)(H,112,149)(H,113,150)(H,114,154)(H,115,157)(H,116,147)(H,117,152)(H,118,155)(H,119,151)(H,120,153)(H,121,148)(H,122,156)(H,138,139)(H,140,141)(H,142,143)(H,144,145)/t58-,59-,60+,65+,66-,67+,73+,74+,75-,76-,77+,78-,79-,80+,94+/m0/s1.

What are the key properties of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid?

3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid has a molecular weight of 2288.66 g/mol, XLogP of -2.43, 27 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-43-(2-amino-2-oxoethyl)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-22-benzyl-13-tert-butyl-10-carbamoyl-28-(2-carboxyethyl)-16,25-bis(carboxymethyl)-19-[(4-hydroxyphenyl)methyl]-34,46-dimethyl-37-(naphthalen-1-ylmethyl)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,62-hexadecaoxo-8,51,64-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54,61-pentadecazapentacyclo[29.26.8.22,5.254,57.258,61]henheptacontan-40-yl]propanoic acid is sourced from PubChem (CID 159545884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).