dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

C26H28N4O9 — CID 141226367

IUPACdimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESCOC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C26H28N4O9/c1-37-24(34)23(25(35)38-2)30-22(33)13-28-20(31)11-27-21(32)12-29-26(36)39-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,19,23H,11-14H2,1-2H3,(H,27,32)(H,28,31)(H,29,36)(H,30,33)
InChIKeyIMMUQORYTVCEDR-UHFFFAOYSA-N
MW540.53 g/mol
LogP-0.41
Rot. Bonds11

About dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate

dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (PubChem CID 141226367) has the molecular formula C26H28N4O9 and a molecular weight of 540.53 g/mol. Its IUPAC name is dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
PubChem CID141226367
Molecular FormulaC26H28N4O9
Molecular Weight540.53 g/mol
Exact Mass540.19
IUPAC Namedimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
SMILESCOC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C26H28N4O9/c1-37-24(34)23(25(35)38-2)30-22(33)13-28-20(31)11-27-21(32)12-29-26(36)39-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,19,23H,11-14H2,1-2H3,(H,27,32)(H,28,31)(H,29,36)(H,30,33)
InChIKeyIMMUQORYTVCEDR-UHFFFAOYSA-N
XLogP-0.41
TPSA178.23 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate with MolForge

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Related Compounds

methyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-(4-methoxyphenyl)-3-oxopropanoate
CID 140829695
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoic acid
CID 165482688
(2R)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 162640819
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
2-[[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]methoxy]acetic acid
CID 172594576
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
9H-fluoren-9-ylmethyl N-[2-(4,4-dihydroxybutylamino)-2-oxoethyl]carbamate
CID 139455954
(2S)-6-amino-2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 171853524
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-phenylpropanoic acid
CID 14259874
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The IUPAC name of dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate (CID 141226367) is dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate.
What is the SMILES notation for dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The canonical SMILES for dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is COC(=O)C(NC(=O)CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.
What is the InChIKey of dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
The InChIKey is IMMUQORYTVCEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O9/c1-37-24(34)23(25(35)38-2)30-22(33)13-28-20(31)11-27-21(32)12-29-26(36)39-14-19-17-9-5-3-7-15(17)16-8-4-6-10-18(16)19/h3-10,19,23H,11-14H2,1-2H3,(H,27,32)(H,28,31)(H,29,36)(H,30,33).
What are the key properties of dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate?
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate has a molecular weight of 540.53 g/mol, XLogP of -0.41, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate is sourced from PubChem (CID 141226367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).