3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid

C94H123N17O27S3 — CID 163675732

About 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid

3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid (PubChem CID 163675732) has the molecular formula C94H123N17O27S3 and a molecular weight of 2019.31 g/mol. Its IUPAC name is 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid
• PubChem CID: 163675732
• Molecular Formula: C94H123N17O27S3
• Molecular Weight: 2019.31 g/mol
• Exact Mass: 2017.79
• IUPAC Name: 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid
• SMILES: C[C@H](N)CC[C@H]1CSCC(=O)N2CC34CN5CC3(C2)CN(C4)C(=O)CSC[C@H](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)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)C[C@H](C(N)=O)CSCC5=O
• InChI: InChI=1S/C94H123N17O27S3/c1-49(95)19-22-56-37-139-40-72(116)109-43-93-45-110-46-94(93,44-109)48-111(47-93)74(118)42-141-39-68(107-82(129)51(3)99-84(131)57(31-55-17-12-16-54-15-10-11-18-60(54)55)32-69(113)61(25-27-75(119)120)100-88(135)65(34-71(96)115)102-81(128)50(2)98-83(56)130)91(138)101-62(26-28-76(121)122)85(132)105-66(35-77(123)124)89(136)104-63(29-52-13-8-7-9-14-52)86(133)103-64(30-53-20-23-59(112)24-21-53)87(134)106-67(36-78(125)126)90(137)108-79(92(4,5)6)70(114)33-58(80(97)127)38-140-41-73(110)117/h7-18,20-21,23-24,49-51,56-58,61-68,79,112H,19,22,25-48,95H2,1-6H3,(H2,96,115)(H2,97,127)(H,98,130)(H,99,131)(H,100,135)(H,101,138)(H,102,128)(H,103,133)(H,104,136)(H,105,132)(H,106,134)(H,107,129)(H,108,137)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t49-,50+,51+,56-,57+,58-,61-,62-,63-,64-,65-,66-,67-,68-,79+,93?,94?/m0/s1
• InChIKey: JGNPGVWVFPYVPD-BQQXILHXSA-N
• XLogP: -2.35
• TPSA: 696.80 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.31
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	27

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)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid?

The IUPAC name of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid (CID 163675732) is 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-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)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid?

The canonical SMILES for 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid is C[C@H](N)CC[C@H]1CSCC(=O)N2CC34CN5CC3(C2)CN(C4)C(=O)CSC[C@H](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)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)C[C@H](C(N)=O)CSCC5=O.

What is the InChIKey of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid?

The InChIKey is JGNPGVWVFPYVPD-BQQXILHXSA-N. The full InChI is InChI=1S/C94H123N17O27S3/c1-49(95)19-22-56-37-139-40-72(116)109-43-93-45-110-46-94(93,44-109)48-111(47-93)74(118)42-141-39-68(107-82(129)51(3)99-84(131)57(31-55-17-12-16-54-15-10-11-18-60(54)55)32-69(113)61(25-27-75(119)120)100-88(135)65(34-71(96)115)102-81(128)50(2)98-83(56)130)91(138)101-62(26-28-76(121)122)85(132)105-66(35-77(123)124)89(136)104-63(29-52-13-8-7-9-14-52)86(133)103-64(30-53-20-23-59(112)24-21-53)87(134)106-67(36-78(125)126)90(137)108-79(92(4,5)6)70(114)33-58(80(97)127)38-140-41-73(110)117/h7-18,20-21,23-24,49-51,56-58,61-68,79,112H,19,22,25-48,95H2,1-6H3,(H2,96,115)(H2,97,127)(H,98,130)(H,99,131)(H,100,135)(H,101,138)(H,102,128)(H,103,133)(H,104,136)(H,105,132)(H,106,134)(H,107,129)(H,108,137)(H,119,120)(H,121,122)(H,123,124)(H,125,126)/t49-,50+,51+,56-,57+,58-,61-,62-,63-,64-,65-,66-,67-,68-,79+,93?,94?/m0/s1.

What are the key properties of 3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid?

3-[(10R,13S,16S,19S,22S,25S,28S,31R,34R,37R,40S,43S,46R,49R)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid has a molecular weight of 2019.31 g/mol, XLogP of -2.35, 22 rotatable bonds, 19 hydrogen bond donors, and 27 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)-49-[(3S)-3-aminobutyl]-43-(2-amino-2-oxoethyl)-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)-6,12,15,18,21,24,27,30,33,36,39,42,45,48,53,58-hexadecaoxo-8,51,60-trithia-1,5,14,17,20,23,26,29,32,35,41,44,47,54-tetradecazapentacyclo[29.26.4.13,54.15,56.03,56]trihexacontan-40-yl]propanoic acid is sourced from PubChem (CID 163675732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).