3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid

C79H118N8O25 — CID 160537732

About 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 160537732) has the molecular formula C79H118N8O25 and a molecular weight of 1579.84 g/mol. Its IUPAC name is 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 160537732
• Molecular Formula: C79H118N8O25
• Molecular Weight: 1579.84 g/mol
• Exact Mass: 1578.82
• IUPAC Name: 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid
• SMILES: C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)CC3C(CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CCC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCn2cc(COCCOCCOCCC(=O)O)nn2)C(C)C)cc1)[C@@H]3OC
• InChI: InChI=1S/C79H118N8O25/c1-46(2)69(84-66(90)20-25-98-28-31-101-33-30-100-27-24-87-43-52(85-86-87)45-103-35-34-102-32-29-99-26-21-67(91)92)77(95)83-59(8-7-23-81-78(80)96)76(94)82-51-11-9-50(10-12-51)44-104-68(93)18-13-53(88)40-64-70(97-6)58-39-54(89)38-56-15-17-61-71(107-56)75-74-73(109-61)72-65(110-74)42-79(111-72,112-75)22-19-57-37-48(4)60(105-57)16-14-55-36-47(3)49(5)62(106-55)41-63(58)108-64/h9-12,43,46-47,53,55-65,69-75,88H,4-5,7-8,13-42,44-45H2,1-3,6H3,(H,82,94)(H,83,95)(H,84,90)(H,91,92)(H3,80,81,96)/t47-,53-,55+,56-,57+,58?,59+,60?,61+,62?,63?,64-,65-,69+,70-,71+,72?,73+,74-,75+,79+/m1/s1
• InChIKey: XCVAMNXQVHZIDK-FEABXTNCSA-N
• XLogP: 4.77
• TPSA: 412.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 41
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.84
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid (CID 160537732) is 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid is C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)CC3C(CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CCC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCn2cc(COCCOCCOCCC(=O)O)nn2)C(C)C)cc1)[C@@H]3OC.

What is the InChIKey of 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is XCVAMNXQVHZIDK-FEABXTNCSA-N. The full InChI is InChI=1S/C79H118N8O25/c1-46(2)69(84-66(90)20-25-98-28-31-101-33-30-100-27-24-87-43-52(85-86-87)45-103-35-34-102-32-29-99-26-21-67(91)92)77(95)83-59(8-7-23-81-78(80)96)76(94)82-51-11-9-50(10-12-51)44-104-68(93)18-13-53(88)40-64-70(97-6)58-39-54(89)38-56-15-17-61-71(107-56)75-74-73(109-61)72-65(110-74)42-79(111-72,112-75)22-19-57-37-48(4)60(105-57)16-14-55-36-47(3)49(5)62(106-55)41-63(58)108-64/h9-12,43,46-47,53,55-65,69-75,88H,4-5,7-8,13-42,44-45H2,1-3,6H3,(H,82,94)(H,83,95)(H,84,90)(H,91,92)(H3,80,81,96)/t47-,53-,55+,56-,57+,58?,59+,60?,61+,62?,63?,64-,65-,69+,70-,71+,72?,73+,74-,75+,79+/m1/s1.

What are the key properties of 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1579.84 g/mol, XLogP of 4.77, 41 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-[2-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[[(4R)-4-hydroxy-5-[(1S,3S,6S,12S,14R,20R,21R,26R,29S,31R,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]pentanoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 160537732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).