[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate

C20H22N4O8 — CID 98388742

IUPAC[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)CN)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C20H22N4O8/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22/h1-2,7-8,11-16H,3-6,21-22H2/t7-,8+,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyMERYGHQPWQNRHB-XUHUNXEQSA-N
MW446.42 g/mol
LogP-2.83
Rot. Bonds6

About [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate

[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate (PubChem CID 98388742) has the molecular formula C20H22N4O8 and a molecular weight of 446.42 g/mol. Its IUPAC name is [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
PubChem CID98388742
Molecular FormulaC20H22N4O8
Molecular Weight446.42 g/mol
Exact Mass446.14
IUPAC Name[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)CN)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C20H22N4O8/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22/h1-2,7-8,11-16H,3-6,21-22H2/t7-,8+,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyMERYGHQPWQNRHB-XUHUNXEQSA-N
XLogP-2.83
TPSA179.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.42
LogP ≤ 5-2.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate with MolForge

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Related Compounds

[(1R,2R,3R,7R,8S,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
CID 95906983
[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2R)-2-amino-4-methylpentanoate
CID 98392330
[(1R,2R,3R,7R,8R,9R,10S,14S)-5-[[(2R)-2-amino-4-methylpentanoyl]oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 98392329
[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate
CID 98392372
(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98476903
(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
(1S,2S,3S,7R,8S,9S,10R,14S)-5,12-bis(2-prop-2-enoxyethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 99720728
(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98496204
acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 3246685
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98054016
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate?
The IUPAC name of [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate (CID 98388742) is [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate.
What is the SMILES notation for [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate?
The canonical SMILES for [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate is NCC(=O)OCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(COC(=O)CN)C(=O)[C@@H]2[C@H]31.
What is the InChIKey of [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate?
The InChIKey is MERYGHQPWQNRHB-XUHUNXEQSA-N. The full InChI is InChI=1S/C20H22N4O8/c21-3-9(25)31-5-23-17(27)13-7-1-2-8(14(13)18(23)28)12-11(7)15-16(12)20(30)24(19(15)29)6-32-10(26)4-22/h1-2,7-8,11-16H,3-6,21-22H2/t7-,8+,11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate?
[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate has a molecular weight of 446.42 g/mol, XLogP of -2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate is sourced from PubChem (CID 98388742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).