3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid

C63H105N19O21S3 — CID 163117581

About 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid

3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid (PubChem CID 163117581) has the molecular formula C63H105N19O21S3 and a molecular weight of 1560.85 g/mol. Its IUPAC name is 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid
• PubChem CID: 163117581
• Molecular Formula: C63H105N19O21S3
• Molecular Weight: 1560.85 g/mol
• Exact Mass: 1559.69
• IUPAC Name: 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2
• InChI: InChI=1S/C63H105N19O21S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(74-57(41)97)16-19-106(9)103/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,49+,50-,106-/m1/s1
• InChIKey: AJEAJMSDIHYTQZ-JHARPXANSA-N
• XLogP: -8.47
• TPSA: 630.03 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1560.85
LogP ≤ 5	-8.47
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid (CID 163117581) is 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)CNC1=O)C(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid?

The InChIKey is AJEAJMSDIHYTQZ-JHARPXANSA-N. The full InChI is InChI=1S/C63H105N19O21S3/c1-29(2)20-37-51(91)68-24-45(86)71-40(22-31(5)6)62(102)82-18-11-13-43(82)59(99)81-50(33(8)84)61(101)78-38(21-30(3)4)52(92)69-25-46(87)72-41-27-104-105-28-42(58(98)76-37)79-54(94)34(12-10-17-67-63(65)66)73-55(95)35(14-15-48(89)90)75-60(100)49(32(7)83)80-47(88)26-70-53(93)39(23-44(64)85)77-56(96)36(74-57(41)97)16-19-106(9)103/h29-43,49-50,83-84H,10-28H2,1-9H3,(H2,64,85)(H,68,91)(H,69,92)(H,70,93)(H,71,86)(H,72,87)(H,73,95)(H,74,97)(H,75,100)(H,76,98)(H,77,96)(H,78,101)(H,79,94)(H,80,88)(H,81,99)(H,89,90)(H4,65,66,67)/t32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,49+,50-,106-/m1/s1.

What are the key properties of 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid?

3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid has a molecular weight of 1560.85 g/mol, XLogP of -8.47, 20 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid is sourced from PubChem (CID 163117581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).