(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid

C87H150N10O32 — CID 160819292

IUPAC(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)OC=O.CCCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O.CNCCOCCOCC(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)OC=O
InChIInChI=1S/C36H62N4O13.C30H51N3O10.C21H37N3O9/c1-27(42)31(17-18-34(46)47)39-36(50)40-32(35(48)49)15-10-11-19-38-33(45)16-9-4-3-6-12-28(43)24-30(53-26-41)14-8-5-7-13-29(44)25-52-23-22-51-21-20-37-2;1-3-4-5-9-14-24(43-21-34)20-23(36)13-8-6-7-10-16-27(37)31-19-12-11-15-26(29(40)41)33-30(42)32-25(22(2)35)17-18-28(38)39;1-3-4-11-32-12-13-33-14-18(26)22-10-6-5-7-17(20(29)30)24-21(31)23-16(15(2)25)8-9-19(27)28/h26,30-32,37H,3-25H2,1-2H3,(H,38,45)(H,46,47)(H,48,49)(H2,39,40,50);21,24-26H,3-20H2,1-2H3,(H,31,37)(H,38,39)(H,40,41)(H2,32,33,42);16-17H,3-14H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H2,23,24,31)/t30?,31-,32-;24?,25-,26-;16-,17-/m000/s1
InChIKeySFIAHPNMKDRYGU-OERIWBNXSA-N
MW1848.19 g/mol
LogP6.80
Rot. Bonds85

About (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid

(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid (PubChem CID 160819292) has the molecular formula C87H150N10O32 and a molecular weight of 1848.19 g/mol. Its IUPAC name is (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
PubChem CID160819292
Molecular FormulaC87H150N10O32
Molecular Weight1848.19 g/mol
Exact Mass1847.04
IUPAC Name(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
SMILESCCCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)OC=O.CCCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O.CNCCOCCOCC(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)OC=O
InChIInChI=1S/C36H62N4O13.C30H51N3O10.C21H37N3O9/c1-27(42)31(17-18-34(46)47)39-36(50)40-32(35(48)49)15-10-11-19-38-33(45)16-9-4-3-6-12-28(43)24-30(53-26-41)14-8-5-7-13-29(44)25-52-23-22-51-21-20-37-2;1-3-4-5-9-14-24(43-21-34)20-23(36)13-8-6-7-10-16-27(37)31-19-12-11-15-26(29(40)41)33-30(42)32-25(22(2)35)17-18-28(38)39;1-3-4-11-32-12-13-33-14-18(26)22-10-6-5-7-17(20(29)30)24-21(31)23-16(15(2)25)8-9-19(27)28/h26,30-32,37H,3-25H2,1-2H3,(H,38,45)(H,46,47)(H,48,49)(H2,39,40,50);21,24-26H,3-20H2,1-2H3,(H,31,37)(H,38,39)(H,40,41)(H2,32,33,42);16-17H,3-14H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H2,23,24,31)/t30?,31-,32-;24?,25-,26-;16-,17-/m000/s1
InChIKeySFIAHPNMKDRYGU-OERIWBNXSA-N
XLogP6.80
TPSA638.46 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds85
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.19
LogP ≤ 56.80
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[5-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 159396731
12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxyoctyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid;(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxopentadecanedioic acid
CID 158698338
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-8-[2-[2-[2-[2-[5-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-(octadecanoylamino)-5-oxooctanoic acid
CID 163991673
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123869942
18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 134184358
18-[[1-carboxy-4-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-(methylamino)-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387650
18-[[(1S)-1-carboxybutyl]amino]-18-oxooctadecanoic acid;(2S)-2-(methylamino)-8-oxo-9-[2-[2-[[2-[2-(4-oxopentoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]nonanamide
CID 158991814
14-[2-[2-[2-[2-[2-[(4R)-7-[[(5R,8R)-5-acetyl-8-methyl-7-oxodecyl]amino]-4-carboxy-2,7-dioxoheptoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;14-[2-[2-[5-[2-[2-[[(1S)-1-carboxy-4-oxo-4-(pentylamino)butyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid;molecular hydrogen
CID 159699402
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 118011466
16-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-methyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118011431

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The IUPAC name of (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid (CID 160819292) is (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid.
What is the SMILES notation for (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The canonical SMILES for (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid is CCCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)OC=O.CCCCOCCOCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O.CNCCOCCOCC(=O)CCCCCC(CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)OC=O.
What is the InChIKey of (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
The InChIKey is SFIAHPNMKDRYGU-OERIWBNXSA-N. The full InChI is InChI=1S/C36H62N4O13.C30H51N3O10.C21H37N3O9/c1-27(42)31(17-18-34(46)47)39-36(50)40-32(35(48)49)15-10-11-19-38-33(45)16-9-4-3-6-12-28(43)24-30(53-26-41)14-8-5-7-13-29(44)25-52-23-22-51-21-20-37-2;1-3-4-5-9-14-24(43-21-34)20-23(36)13-8-6-7-10-16-27(37)31-19-12-11-15-26(29(40)41)33-30(42)32-25(22(2)35)17-18-28(38)39;1-3-4-11-32-12-13-33-14-18(26)22-10-6-5-7-17(20(29)30)24-21(31)23-16(15(2)25)8-9-19(27)28/h26,30-32,37H,3-25H2,1-2H3,(H,38,45)(H,46,47)(H,48,49)(H2,39,40,50);21,24-26H,3-20H2,1-2H3,(H,31,37)(H,38,39)(H,40,41)(H2,32,33,42);16-17H,3-14H2,1-2H3,(H,22,26)(H,27,28)(H,29,30)(H2,23,24,31)/t30?,31-,32-;24?,25-,26-;16-,17-/m000/s1.
What are the key properties of (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid?
(4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid has a molecular weight of 1848.19 g/mol, XLogP of 6.80, 85 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(1S)-5-[[2-(2-butoxyethoxy)acetyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[[10-formyloxy-17-[2-[2-(methylamino)ethoxy]ethoxy]-8,16-dioxoheptadecanoyl]amino]pentyl]carbamoylamino]-5-oxohexanoic acid;(4S)-4-[[(1S)-1-carboxy-5-[(10-formyloxy-8-oxohexadecanoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 160819292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).