[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate

C72H98N4O22 — CID 161384505

About [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate

[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate (PubChem CID 161384505) has the molecular formula C72H98N4O22 and a molecular weight of 1371.58 g/mol. Its IUPAC name is [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate.

Molecular Properties

• Compound Name: [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate
• PubChem CID: 161384505
• Molecular Formula: C72H98N4O22
• Molecular Weight: 1371.58 g/mol
• Exact Mass: 1370.67
• IUPAC Name: [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate
• SMILES: C=C1CC2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCN2C(=O)C=CC2=O)cc1)[C@@H]3OC
• InChI: InChI=1S/C72H98N4O22/c1-38-27-47-12-14-54-39(2)28-49(91-54)19-21-72-36-59-67(97-72)68-69(96-59)70(98-72)66-55(95-68)15-13-48(93-66)31-46(78)32-50-57(35-56(92-47)41(38)4)94-58(65(50)87-6)33-45(77)11-18-64(85)90-37-44-9-7-43(8-10-44)30-53(80)51(34-60(73)81)75-71(86)40(3)29-52(79)42(5)74-61(82)20-23-88-25-26-89-24-22-76-62(83)16-17-63(76)84/h7-10,16-17,38,40,42,45,47-51,54-59,65-70,77H,2,4,11-15,18-37H2,1,3,5-6H3,(H2,73,81)(H,74,82)(H,75,86)/t38-,40-,42+,45-,47?,48?,49?,50+,51+,54+,55+,56-,57+,58?,59?,65-,66+,67?,68+,69-,70+,72+/m1/s1
• InChIKey: VSDSIWWHTPSJKO-NJYGAJICSA-N
• XLogP: 3.92
• TPSA: 337.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.58
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate?

The IUPAC name of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate (CID 161384505) is [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate.

What is the SMILES notation for [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate?

The canonical SMILES for [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate is C=C1CC2CC[C@@]34CC5O[C@H]6[C@@H](O3)[C@H]3OC(CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@H]3[C@H](C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)OC(C[C@H](O)CCC(=O)OCc1ccc(CC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCOCCOCCN2C(=O)C=CC2=O)cc1)[C@@H]3OC.

What is the InChIKey of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate?

The InChIKey is VSDSIWWHTPSJKO-NJYGAJICSA-N. The full InChI is InChI=1S/C72H98N4O22/c1-38-27-47-12-14-54-39(2)28-49(91-54)19-21-72-36-59-67(97-72)68-69(96-59)70(98-72)66-55(95-68)15-13-48(93-66)31-46(78)32-50-57(35-56(92-47)41(38)4)94-58(65(50)87-6)33-45(77)11-18-64(85)90-37-44-9-7-43(8-10-44)30-53(80)51(34-60(73)81)75-71(86)40(3)29-52(79)42(5)74-61(82)20-23-88-25-26-89-24-22-76-62(83)16-17-63(76)84/h7-10,16-17,38,40,42,45,47-51,54-59,65-70,77H,2,4,11-15,18-37H2,1,3,5-6H3,(H2,73,81)(H,74,82)(H,75,86)/t38-,40-,42+,45-,47?,48?,49?,50+,51+,54+,55+,56-,57+,58?,59?,65-,66+,67?,68+,69-,70+,72+/m1/s1.

What are the key properties of [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate?

[4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate has a molecular weight of 1371.58 g/mol, XLogP of 3.92, 28 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-5-amino-3-[[(2R,5S)-5-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-2-methyl-4-oxohexanoyl]amino]-2,5-dioxopentyl]phenyl]methyl (4R)-4-hydroxy-5-[(1S,3S,9S,14R,16R,18S,21R,22S,29S,31R,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]pentanoate is sourced from PubChem (CID 161384505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).