(3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid

C32H51N3O16 — CID 162036237

IUPAC(3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid
SMILESCCCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)OCC)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)NCCOCCOCCOC
InChIInChI=1S/C32H51N3O16/c1-4-6-26(38)34-22(18-28(41)42)24(36)15-20(7-8-30(45)51-5-2)32(47)35-23(19-29(43)44)25(37)16-21(17-27(39)40)31(46)33-9-10-49-13-14-50-12-11-48-3/h20-23H,4-19H2,1-3H3,(H,33,46)(H,34,38)(H,35,47)(H,39,40)(H,41,42)(H,43,44)/t20-,21+,22+,23+/m1/s1
InChIKeyYWRJBJANANQDPH-LDVJMBRRSA-N
MW733.76 g/mol
LogP-0.53
Rot. Bonds31

About (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid

(3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid (PubChem CID 162036237) has the molecular formula C32H51N3O16 and a molecular weight of 733.76 g/mol. Its IUPAC name is (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid
PubChem CID162036237
Molecular FormulaC32H51N3O16
Molecular Weight733.76 g/mol
Exact Mass733.33
IUPAC Name(3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid
SMILESCCCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)OCC)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)NCCOCCOCCOC
InChIInChI=1S/C32H51N3O16/c1-4-6-26(38)34-22(18-28(41)42)24(36)15-20(7-8-30(45)51-5-2)32(47)35-23(19-29(43)44)25(37)16-21(17-27(39)40)31(46)33-9-10-49-13-14-50-12-11-48-3/h20-23H,4-19H2,1-3H3,(H,33,46)(H,34,38)(H,35,47)(H,39,40)(H,41,42)(H,43,44)/t20-,21+,22+,23+/m1/s1
InChIKeyYWRJBJANANQDPH-LDVJMBRRSA-N
XLogP-0.53
TPSA287.33 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.76
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid with MolForge

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Related Compounds

7-amino-4-[2-(2-methoxyethoxy)ethylcarbamoyl]-6-oxodecanoic acid
CID 59434615
N-[(2S)-1-[2-(2-methoxyethoxy)ethylamino]-6-methyl-1,5-dioxoheptan-2-yl]octadecanamide
CID 177289167
(4R,7S)-5-oxo-7-[2-[2-(3-oxobutoxy)ethoxy]ethylcarbamoyl]-4-[3-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]propanoylamino]decanedioic acid
CID 167213275
ethyl (3S)-3-(butanoylamino)pentanoate
CID 102302420
(2S)-2-(hexanoylamino)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N'-[4-(propanoylamino)butyl]pentanediamide
CID 174198375
ethyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]propanoate
CID 10924821
2-[2-(2-methoxyethoxy)ethoxy]ethyl (7S)-4-acetyl-9-methyl-7-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-6-oxodecanoate
CID 157281334
4-amino-5-[2-(2-methoxyethoxy)ethylamino]-5-oxopentanoic acid
CID 64890122
tert-butyl 5-[2-[2-[4-[[1,5-bis(3,7-dioxononan-4-ylamino)-1,5-dioxopentan-2-yl]carbamoyl]-2,7-dioxo-7-[[3,8,12,17-tetraoxo-6,14-di(propanoyl)nonadecan-9-yl]amino]heptoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoate
CID 165040352
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
benzyl (4R)-4-[[(4R)-8-(2-methoxyethoxy)-1,5-dioxo-1-phenylmethoxyoctan-4-yl]carbamoyl]-6-oxoheptanoate
CID 158335353
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid?
The IUPAC name of (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid (CID 162036237) is (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid.
What is the SMILES notation for (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid?
The canonical SMILES for (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid is CCCC(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CCC(=O)OCC)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)NCCOCCOCCOC.
What is the InChIKey of (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid?
The InChIKey is YWRJBJANANQDPH-LDVJMBRRSA-N. The full InChI is InChI=1S/C32H51N3O16/c1-4-6-26(38)34-22(18-28(41)42)24(36)15-20(7-8-30(45)51-5-2)32(47)35-23(19-29(43)44)25(37)16-21(17-27(39)40)31(46)33-9-10-49-13-14-50-12-11-48-3/h20-23H,4-19H2,1-3H3,(H,33,46)(H,34,38)(H,35,47)(H,39,40)(H,41,42)(H,43,44)/t20-,21+,22+,23+/m1/s1.
What are the key properties of (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid?
(3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid has a molecular weight of 733.76 g/mol, XLogP of -0.53, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[[(2R,5S)-5-(butanoylamino)-6-carboxy-2-(3-ethoxy-3-oxopropyl)-4-oxohexanoyl]amino]-6-[2-[2-(2-methoxyethoxy)ethoxy]ethylcarbamoyl]-4-oxooctanedioic acid is sourced from PubChem (CID 162036237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).