2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid

C61H88N16O21S2 — CID 155558529

About 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid

2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid (PubChem CID 155558529) has the molecular formula C61H88N16O21S2 and a molecular weight of 1445.60 g/mol. Its IUPAC name is 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid
• PubChem CID: 155558529
• Molecular Formula: C61H88N16O21S2
• Molecular Weight: 1445.60 g/mol
• Exact Mass: 1444.58
• IUPAC Name: 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid
• SMILES: CCC1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
• InChI: InChI=1S/C61H88N16O21S2/c1-5-28(3)47-57(94)71-39-27-100-99-26-38(72-58(95)48(29(4)79)73-45(83)24-64-49(86)33(21-43(62)81)67-55(92)40-10-7-17-75(40)60(97)36(22-44(63)82)69-54(39)91)53(90)66-34(23-46(84)85)51(88)65-32(6-2)50(87)70-37(25-78)52(89)68-35(20-30-13-15-31(80)16-14-30)59(96)77-19-9-12-42(77)61(98)76-18-8-11-41(76)56(93)74-47/h13-16,28-29,32-42,47-48,78-80H,5-12,17-27H2,1-4H3,(H2,62,81)(H2,63,82)(H,64,86)(H,65,88)(H,66,90)(H,67,92)(H,68,89)(H,69,91)(H,70,87)(H,71,94)(H,72,95)(H,73,83)(H,74,93)(H,84,85)/t28-,29+,32?,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1
• InChIKey: OWUHVOKPDGIGHT-KADYSNOKSA-N
• XLogP: -7.66
• TPSA: 565.20 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.60
LogP ≤ 5	-7.66
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid (CID 155558529) is 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid is CCC1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2.

What is the InChIKey of 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid?

The InChIKey is OWUHVOKPDGIGHT-KADYSNOKSA-N. The full InChI is InChI=1S/C61H88N16O21S2/c1-5-28(3)47-57(94)71-39-27-100-99-26-38(72-58(95)48(29(4)79)73-45(83)24-64-49(86)33(21-43(62)81)67-55(92)40-10-7-17-75(40)60(97)36(22-44(63)82)69-54(39)91)53(90)66-34(23-46(84)85)51(88)65-32(6-2)50(87)70-37(25-78)52(89)68-35(20-30-13-15-31(80)16-14-30)59(96)77-19-9-12-42(77)61(98)76-18-8-11-41(76)56(93)74-47/h13-16,28-29,32-42,47-48,78-80H,5-12,17-27H2,1-4H3,(H2,62,81)(H2,63,82)(H,64,86)(H,65,88)(H,66,90)(H,67,92)(H,68,89)(H,69,91)(H,70,87)(H,71,94)(H,72,95)(H,73,83)(H,74,93)(H,84,85)/t28-,29+,32?,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,47-,48-/m0/s1.

What are the key properties of 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid?

2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid has a molecular weight of 1445.60 g/mol, XLogP of -7.66, 13 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,13S,19S,22S,28S,31R,34S,40S,43S,49S)-40,49-bis(2-amino-2-oxoethyl)-4-[(2S)-butan-2-yl]-25-ethyl-34-[(1R)-1-hydroxyethyl]-22-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-28-yl]acetic acid is sourced from PubChem (CID 155558529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).