bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate

C21H33N3O7 — CID 87221899

IUPACbis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)NC(CCCCN)C(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C21H33N3O7/c1-4-13-29-18(25)11-10-17(20(27)31-15-6-3)24-21(28)23-16(9-7-8-12-22)19(26)30-14-5-2/h4-6,16-17H,1-3,7-15,22H2,(H2,23,24,28)/t16?,17-/m0/s1
InChIKeyXGOYBAWQPPCFJU-DJNXLDHESA-N
MW439.51 g/mol
LogP1.12
Rot. Bonds17

About bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate

bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate (PubChem CID 87221899) has the molecular formula C21H33N3O7 and a molecular weight of 439.51 g/mol. Its IUPAC name is bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate.

Molecular Properties

Compound Namebis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate
PubChem CID87221899
Molecular FormulaC21H33N3O7
Molecular Weight439.51 g/mol
Exact Mass439.23
IUPAC Namebis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate
SMILESC=CCOC(=O)CC[C@H](NC(=O)NC(CCCCN)C(=O)OCC=C)C(=O)OCC=C
InChIInChI=1S/C21H33N3O7/c1-4-13-29-18(25)11-10-17(20(27)31-15-6-3)24-21(28)23-16(9-7-8-12-22)19(26)30-14-5-2/h4-6,16-17H,1-3,7-15,22H2,(H2,23,24,28)/t16?,17-/m0/s1
InChIKeyXGOYBAWQPPCFJU-DJNXLDHESA-N
XLogP1.12
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate?
The IUPAC name of bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate (CID 87221899) is bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate.
What is the SMILES notation for bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate?
The canonical SMILES for bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate is C=CCOC(=O)CC[C@H](NC(=O)NC(CCCCN)C(=O)OCC=C)C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate?
The InChIKey is XGOYBAWQPPCFJU-DJNXLDHESA-N. The full InChI is InChI=1S/C21H33N3O7/c1-4-13-29-18(25)11-10-17(20(27)31-15-6-3)24-21(28)23-16(9-7-8-12-22)19(26)30-14-5-2/h4-6,16-17H,1-3,7-15,22H2,(H2,23,24,28)/t16?,17-/m0/s1.
What are the key properties of bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate?
bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate has a molecular weight of 439.51 g/mol, XLogP of 1.12, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (2S)-2-[(6-amino-1-oxo-1-prop-2-enoxyhexan-2-yl)carbamoylamino]pentanedioate is sourced from PubChem (CID 87221899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).