sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide

C81H101N6NaO27 — CID 158217243

IUPACsodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide
SMILESCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](C)C(=O)NCC(=O)O.COC(=O)CNC(=O)[C@@H](C)CCC(=O)NCCCOCCOCCOCCCNC(C)=O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.[Na+].[OH-]
InChIInChI=1S/C21H39N3O8.C20H37N3O8.2C20H12O5.Na.H2O/c1-17(21(28)24-16-20(27)29-3)6-7-19(26)23-9-5-11-31-13-15-32-14-12-30-10-4-8-22-18(2)25;1-16(20(28)23-15-19(26)27)5-6-18(25)22-8-4-10-30-12-14-31-13-11-29-9-3-7-21-17(2)24;2*21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;;/h17H,4-16H2,1-3H3,(H,22,25)(H,23,26)(H,24,28);16H,3-15H2,1-2H3,(H,21,24)(H,22,25)(H,23,28)(H,26,27);2*1-10,21-22H;;1H2/q;;;;+1;/p-1/t17-;16-;;;;/m00..../s1
InChIKeyGCUQHONMEXXOLJ-SNZQFRGQSA-M
MW1613.70 g/mol
LogP3.62
Rot. Bonds40

About sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide

sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide (PubChem CID 158217243) has the molecular formula C81H101N6NaO27 and a molecular weight of 1613.70 g/mol. Its IUPAC name is sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide.

Molecular Properties

Compound Namesodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide
PubChem CID158217243
Molecular FormulaC81H101N6NaO27
Molecular Weight1613.70 g/mol
Exact Mass1612.66
IUPAC Namesodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide
SMILESCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](C)C(=O)NCC(=O)O.COC(=O)CNC(=O)[C@@H](C)CCC(=O)NCCCOCCOCCOCCCNC(C)=O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.[Na+].[OH-]
InChIInChI=1S/C21H39N3O8.C20H37N3O8.2C20H12O5.Na.H2O/c1-17(21(28)24-16-20(27)29-3)6-7-19(26)23-9-5-11-31-13-15-32-14-12-30-10-4-8-22-18(2)25;1-16(20(28)23-15-19(26)27)5-6-18(25)22-8-4-10-30-12-14-31-13-11-29-9-3-7-21-17(2)24;2*21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;;/h17H,4-16H2,1-3H3,(H,22,25)(H,23,26)(H,24,28);16H,3-15H2,1-2H3,(H,21,24)(H,22,25)(H,23,28)(H,26,27);2*1-10,21-22H;;1H2/q;;;;+1;/p-1/t17-;16-;;;;/m00..../s1
InChIKeyGCUQHONMEXXOLJ-SNZQFRGQSA-M
XLogP3.62
TPSA475.56 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds40
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.70
LogP ≤ 53.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide 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

(2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 71570171
(2S)-2-amino-N-[2-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-2-oxoethyl]-N'-[3-[2-[2-[3-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4-carbonyl)amino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
CID 71570017
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
CID 130217015
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 157474297
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide?
The IUPAC name of sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide (CID 158217243) is sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide.
What is the SMILES notation for sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide?
The canonical SMILES for sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide is CC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](C)C(=O)NCC(=O)O.COC(=O)CNC(=O)[C@@H](C)CCC(=O)NCCCOCCOCCOCCCNC(C)=O.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21.[Na+].[OH-].
What is the InChIKey of sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide?
The InChIKey is GCUQHONMEXXOLJ-SNZQFRGQSA-M. The full InChI is InChI=1S/C21H39N3O8.C20H37N3O8.2C20H12O5.Na.H2O/c1-17(21(28)24-16-20(27)29-3)6-7-19(26)23-9-5-11-31-13-15-32-14-12-30-10-4-8-22-18(2)25;1-16(20(28)23-15-19(26)27)5-6-18(25)22-8-4-10-30-12-14-31-13-11-29-9-3-7-21-17(2)24;2*21-11-5-7-15-17(9-11)24-18-10-12(22)6-8-16(18)20(15)14-4-2-1-3-13(14)19(23)25-20;;/h17H,4-16H2,1-3H3,(H,22,25)(H,23,26)(H,24,28);16H,3-15H2,1-2H3,(H,21,24)(H,22,25)(H,23,28)(H,26,27);2*1-10,21-22H;;1H2/q;;;;+1;/p-1/t17-;16-;;;;/m00..../s1.
What are the key properties of sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide?
sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide has a molecular weight of 1613.70 g/mol, XLogP of 3.62, 40 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetic acid;bis(3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one);methyl 2-[[(2S)-5-[3-[2-[2-(3-acetamidopropoxy)ethoxy]ethoxy]propylamino]-2-methyl-5-oxopentanoyl]amino]acetate;hydroxide is sourced from PubChem (CID 158217243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).